N-{3-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]phenyl}acetamide

• ChemBase编号: 824922
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)c1cc(NC(=O)C)ccc1)C2
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C20H19N5O2/c1-13(26)22-16-6-2-4-14(10-16)20(27)25-9-7-17-18(12-25)24-19(23-17)15-5-3-8-21-11-15/h2-6,8,10-11H,7,9,12H2,1H3,(H,22,26)(H,23,24)
• InChIKey: FMWWNEQZGHIQOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]phenyl}acetamide
• IUPAC传统名: N-{3-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]phenyl}acetamide
• 别名: N-{3-[(2-pyridin-3-yl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)carbonyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.4485035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5657572
• LogD (pH = 7.4): 0.7320845
• Log P: 0.73470956
• 摩尔折射率: 113.0802 cm^3
• 极化性: 38.610634 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: 0.12
• LOG S: -3.25
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3