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

• ChemBase编号: 757400
• 分子式: C17H19N3O
• 平均质量: 281.35226
• 单一同位素质量: 281.15281224
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)C1(CC1)C)C2
• Canonical SMILES: O=C(C1(C)CC1)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C17H19N3O/c1-17(8-9-17)16(21)20-10-7-13-14(11-20)19-15(18-13)12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,18,19)
• InChIKey: ZQIOSVQSQLGZHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.740057
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9605917
• LogD (pH = 7.4): 2.1922832
• Log P: 2.1963077
• 摩尔折射率: 91.6038 cm^3
• 极化性: 31.889639 Å^3
• 极化表面积: 48.99 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: 2.18
• LOG S: -3.11
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2