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3-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridine
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ChemBase ID:
370092
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Molecular Formular:
C19H23N7O
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Molecular Mass:
365.43222
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Monoisotopic Mass:
365.19640839
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SMILES and InChIs
SMILES:
c1(n(c(nn1)C1CCN(C(=O)c2cnccc2)CC1)CC)Cn1nccc1
Canonical SMILES:
CCn1c(nnc1C1CCN(CC1)C(=O)c1cccnc1)Cn1cccn1
InChI:
InChI=1S/C19H23N7O/c1-2-26-17(14-25-10-4-9-21-25)22-23-18(26)15-6-11-24(12-7-15)19(27)16-5-3-8-20-13-16/h3-5,8-10,13,15H,2,6-7,11-12,14H2,1H3
InChIKey:
KRVXNWUKKJAFHR-UHFFFAOYSA-N
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Cite this record
CBID:370092 http://www.chembase.cn/molecule-370092.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridine
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IUPAC Traditional name
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3-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridine
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Synonyms
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3-({4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)pyridine
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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)
H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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0.16816719
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LogD (pH = 7.4)
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0.17332844
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Log P
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0.17339468
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Molar Refractivity
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114.6691 cm3
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Polarizability
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38.061687 Å3
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Polar Surface Area
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81.73 Å2
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Rotatable Bonds
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5
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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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0
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Log P
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-0.19
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LOG S
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-3.01
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Polar Surface Area
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81.73 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent