1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-hydroxyethan-1-one

• ChemBase编号: 519093
• 分子式: C14H14ClN3O2
• 平均质量: 291.73286
• 单一同位素质量: 291.07745438
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C2)C(=O)CO
• Canonical SMILES: OCC(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H14ClN3O2/c15-10-3-1-9(2-4-10)14-16-11-5-6-18(13(20)8-19)7-12(11)17-14/h1-4,19H,5-8H2,(H,16,17)
• InChIKey: IDQYCOIYJFPJAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-hydroxyethan-1-one
• IUPAC传统名: 1-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-hydroxyethanone
• 别名: 2-[2-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 11.731358
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.41191858
• LogD (pH = 7.4): 0.6432765
• Log P: 0.6472938
• 摩尔折射率: 86.2106 cm^3
• 极化性: 29.597769 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.12
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2