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

• ChemBase编号: 421828
• 分子式: C19H17ClN4O
• 平均质量: 352.81748
• 单一同位素质量: 352.10908886
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)Cc1cnccc1)C2
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)Cc1cccnc1
• InChI: InChI=1S/C19H17ClN4O/c20-15-5-3-14(4-6-15)19-22-16-7-9-24(12-17(16)23-19)18(25)10-13-2-1-8-21-11-13/h1-6,8,11H,7,9-10,12H2,(H,22,23)
• InChIKey: NNPJYDAEZFLOMG-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-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(pyridin-3-yl)ethanone
• 别名: 2-(4-chlorophenyl)-5-(pyridin-3-ylacetyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.736883
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.76479
• LogD (pH = 7.4): 2.076045
• Log P: 2.0812092
• 摩尔折射率: 107.0734 cm^3
• 极化性: 37.645973 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.1
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3