1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 791499
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: C1(C(=O)N2Cc3nc([nH]c3CC2)c2ccc(cc2)OC)(CC1)C(=O)N
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C18H20N4O3/c1-25-12-4-2-11(3-5-12)15-20-13-6-9-22(10-14(13)21-15)17(24)18(7-8-18)16(19)23/h2-5H,6-10H2,1H3,(H2,19,23)(H,20,21)
• InChIKey: IDNGJHXAEOPVBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.804542
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1619016
• LogD (pH = 7.4): 0.4187681
• Log P: 0.42338645
• 摩尔折射率: 101.6064 cm^3
• 极化性: 35.62486 Å^3
• 极化表面积: 101.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.02
• 极化表面积: 101.31 Å^2
• 可自由旋转的化学键: 4