5-(3-chloro-2-methylbenzoyl)-2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 346771
• 分子式: C20H17Cl2N3O
• 平均质量: 386.27448
• 单一同位素质量: 385.07486754
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)c1c(c(Cl)ccc1)C)C2
• Canonical SMILES: Clc1ccc(cc1)c1[nH]c2c(n1)CN(CC2)C(=O)c1cccc(c1C)Cl
• InChI: InChI=1S/C20H17Cl2N3O/c1-12-15(3-2-4-16(12)22)20(26)25-10-9-17-18(11-25)24-19(23-17)13-5-7-14(21)8-6-13/h2-8H,9-11H2,1H3,(H,23,24)
• InChIKey: UGNFXIDXGHHUKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-chloro-2-methylbenzoyl)-2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-(3-chloro-2-methylbenzoyl)-2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-(3-chloro-2-methylbenzoyl)-2-(4-chlorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.7367325
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2008934
• LogD (pH = 7.4): 4.432167
• Log P: 4.4361825
• 摩尔折射率: 115.0249 cm^3
• 极化性: 40.123478 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.64
• LOG S: -5.12
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2