3-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,2,5-trimethyl-1H-pyrrole

• ChemBase编号: 444640
• 分子式: C20H21ClN4O
• 平均质量: 368.85994
• 单一同位素质量: 368.14038899
• SMILES: c1(c(n(c(c1)C)C)C)C(=O)N1Cc2nc([nH]c2CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)c1cc(n(c1C)C)C
• InChI: InChI=1S/C20H21ClN4O/c1-12-10-16(13(2)24(12)3)20(26)25-9-8-17-18(11-25)23-19(22-17)14-4-6-15(21)7-5-14/h4-7,10H,8-9,11H2,1-3H3,(H,22,23)
• InChIKey: JYVCUFQEMBBRGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,2,5-trimethyl-1H-pyrrole
• IUPAC传统名: 3-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,2,5-trimethylpyrrole
• 别名: 2-(4-chlorophenyl)-5-[(1,2,5-trimethyl-1H-pyrrol-3-yl)carbonyl]-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): 2.78611
• LogD (pH = 7.4): 3.017384
• Log P: 3.021399
• 摩尔折射率: 115.1338 cm^3
• 极化性: 39.48908 Å^3
• 极化表面积: 53.92 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: 2.29
• LOG S: -3.85
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2