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编号: 339690
• 分子式: C18H17N9O
• 平均质量: 375.38728
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: 2-(1H-pyrazol-4-yl)-5-{[4-(1H-tetrazol-1-yl)phenyl]acetyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.113621
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.07325048
• LogD (pH = 7.4): 0.03478854
• Log P: 0.03644535
• 摩尔折射率: 115.0478 cm^3
• 极化性: 38.844902 Å^3
• 极化表面积: 121.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.4
• LOG S: -2.28
• 极化表面积: 121.27 Å^2
• 可自由旋转的化学键: 4