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

• ChemBase编号: 825528
• 分子式: C17H16ClN5O2
• 平均质量: 357.79424
• 单一同位素质量: 357.09925246
• SMILES: c1(nc2c([nH]1)CCN(C(=O)Cc1cc(c(cc1)O)Cl)C2)c1c[nH]nc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1c[nH]nc1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C17H16ClN5O2/c18-12-5-10(1-2-15(12)24)6-16(25)23-4-3-13-14(9-23)22-17(21-13)11-7-19-20-8-11/h1-2,5,7-8,24H,3-4,6,9H2,(H,19,20)(H,21,22)
• InChIKey: MIFXJUWZMPARRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-1-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• 别名: 2-chloro-4-{2-oxo-2-[2-(1H-pyrazol-4-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]ethyl}phenol

理论计算性质

JChem

• Acid pKa: 7.9334455
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.188217
• LogD (pH = 7.4): 1.1871482
• Log P: 1.2995003
• 摩尔折射率: 104.8986 cm^3
• 极化性: 36.023277 Å^3
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.34
• LOG S: -2.37
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 3