1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one

• ChemBase ID: 339690
• Molecular Formular: C18H17N9O
• Molecular Mass: 375.38728
• Monoisotopic Mass: 375.15560621
• SMILES: c1(nc2c([nH]1)CCN(C(=O)Cc1ccc(n3nnnc3)cc1)C2)c1c[nH]nc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1c[nH]nc1)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C18H17N9O/c28-17(7-12-1-3-14(4-2-12)27-11-21-24-25-27)26-6-5-15-16(10-26)23-18(22-15)13-8-19-20-9-13/h1-4,8-9,11H,5-7,10H2,(H,19,20)(H,22,23)
• InChIKey: TZYNQICLQCQIBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]ethanone
• Synonyms: 2-(1H-pyrazol-4-yl)-5-{[4-(1H-tetrazol-1-yl)phenyl]acetyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.113621
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.07325048
• LogD (pH = 7.4): 0.03478854
• Log P: 0.03644535
• Molar Refractivity: 115.0478 cm^3
• Polarizability: 38.844902 Å^3
• Polar Surface Area: 121.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.4
• LOG S: -2.28
• Polar Surface Area: 121.27 Å^2
• Rotatable Bonds: 4