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4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-pyrazole-3-carbonyl)piperidine
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ChemBase ID:
370265
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Molecular Formular:
C17H22N8O
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Molecular Mass:
354.40958
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Monoisotopic Mass:
354.19165736
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SMILES and InChIs
SMILES:
n1(c(nnc1C1CCN(C(=O)c2n[nH]cc2)CC1)Cn1cncc1)CC
Canonical SMILES:
CCn1c(nnc1C1CCN(CC1)C(=O)c1n[nH]cc1)Cn1cncc1
InChI:
InChI=1S/C17H22N8O/c1-2-25-15(11-23-10-7-18-12-23)21-22-16(25)13-4-8-24(9-5-13)17(26)14-3-6-19-20-14/h3,6-7,10,12-13H,2,4-5,8-9,11H2,1H3,(H,19,20)
InChIKey:
HFJPQYXNVFWJPR-UHFFFAOYSA-N
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Cite this record
CBID:370265 http://www.chembase.cn/molecule-370265.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-pyrazole-3-carbonyl)piperidine
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IUPAC Traditional name
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4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1H-pyrazole-3-carbonyl)piperidine
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Synonyms
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4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-pyrazol-3-ylcarbonyl)piperidine
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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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10.322575
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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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-0.7670284
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LogD (pH = 7.4)
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-0.30277684
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Log P
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-0.24155259
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Molar Refractivity
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99.0895 cm3
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Polarizability
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35.819294 Å3
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Polar Surface Area
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97.52 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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1
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Log P
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-1.5
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LOG S
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-1.81
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Polar Surface Area
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97.52 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