N-(cyclohexylmethyl)-2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide

• ChemBase编号: 830644
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)NCC1CCCCC1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1ccccc1)NCC1CCCCC1
• InChI: InChI=1S/C20H26N4O/c25-20(21-13-15-7-3-1-4-8-15)24-12-11-17-18(14-24)23-19(22-17)16-9-5-2-6-10-16/h2,5-6,9-10,15H,1,3-4,7-8,11-14H2,(H,21,25)(H,22,23)
• InChIKey: BDDULNRQROFDKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide
• IUPAC传统名: N-(cyclohexylmethyl)-2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide
• 别名: N-(cyclohexylmethyl)-2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.739339
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6295936
• LogD (pH = 7.4): 2.8608954
• Log P: 2.864911
• 摩尔折射率: 109.022 cm^3
• 极化性: 38.55027 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 3.94
• LOG S: -5.03
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3