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6-methyl-3-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
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ChemBase ID:
321029
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Molecular Formular:
C19H23N7O2
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Molecular Mass:
381.43162
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Monoisotopic Mass:
381.19132301
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SMILES and InChIs
SMILES:
c1(c(=O)[nH]c(cc1)C)C(=O)N1CCC(c2n(c(nn2)Cn2nccc2)C)CC1
Canonical SMILES:
O=C(c1ccc([nH]c1=O)C)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
InChI:
InChI=1S/C19H23N7O2/c1-13-4-5-15(18(27)21-13)19(28)25-10-6-14(7-11-25)17-23-22-16(24(17)2)12-26-9-3-8-20-26/h3-5,8-9,14H,6-7,10-12H2,1-2H3,(H,21,27)
InChIKey:
SCINTLMEJZNJSL-UHFFFAOYSA-N
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Cite this record
CBID:321029 http://www.chembase.cn/molecule-321029.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-methyl-3-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
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IUPAC Traditional name
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6-methyl-3-{4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-1H-pyridin-2-one
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Synonyms
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6-methyl-3-({4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)pyridin-2(1H)-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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10.751431
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-0.79068434
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LogD (pH = 7.4)
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-0.7905668
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Log P
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-0.79039186
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Molar Refractivity
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118.7019 cm3
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Polarizability
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38.814865 Å3
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Polar Surface Area
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97.94 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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-0.88
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LOG S
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-2.54
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Polar Surface Area
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101.7 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent