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1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
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ChemBase ID:
323617
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Molecular Formular:
C13H15N9O
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Molecular Mass:
313.3179
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Monoisotopic Mass:
313.13995615
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SMILES and InChIs
SMILES:
c1(nc2c([nH]1)CCN(C(=O)CCn1nnnc1)C2)c1c[nH]nc1
Canonical SMILES:
O=C(N1CCc2c(C1)nc([nH]2)c1c[nH]nc1)CCn1cnnn1
InChI:
InChI=1S/C13H15N9O/c23-12(2-4-22-8-16-19-20-22)21-3-1-10-11(7-21)18-13(17-10)9-5-14-15-6-9/h5-6,8H,1-4,7H2,(H,14,15)(H,17,18)
InChIKey:
SVEVUOYVTBCCIH-UHFFFAOYSA-N
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Cite this record
CBID:323617 http://www.chembase.cn/molecule-323617.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
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IUPAC Traditional name
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1-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
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Synonyms
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2-(1H-pyrazol-4-yl)-5-[3-(1H-tetrazol-1-yl)propanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]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)
Acid pKa
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11.113623
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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-1.653962
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LogD (pH = 7.4)
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-1.5459222
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Log P
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-1.5442654
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Molar Refractivity
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105.0659 cm3
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Polarizability
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30.495537 Å3
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Polar Surface Area
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121.27 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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6
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H Donor
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2
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Log P
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-0.7
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LOG S
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-2.2
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Polar Surface Area
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121.27 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