5-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 386102
• 分子式: C20H16ClN5O
• 平均质量: 377.82694
• 单一同位素质量: 377.10433784
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1Cc2nc([nH]c2CC1)c1ccccc1
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C20H16ClN5O/c21-14-6-7-18-22-17(12-26(18)10-14)20(27)25-9-8-15-16(11-25)24-19(23-15)13-4-2-1-3-5-13/h1-7,10,12H,8-9,11H2,(H,23,24)
• InChIKey: GYMHQJLEGJUSCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-[(6-chloroimidazo[1,2-a]pyridin-2-yl)carbonyl]-2-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.739897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2510464
• LogD (pH = 7.4): 2.4867947
• Log P: 2.4908702
• 摩尔折射率: 114.6853 cm^3
• 极化性: 39.468933 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 2.17
• LOG S: -3.81
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2