5-cyclopentanecarbonyl-2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 375708
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)C1CCCC1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1ccccc1)C1CCCC1
• InChI: InChI=1S/C18H21N3O/c22-18(14-8-4-5-9-14)21-11-10-15-16(12-21)20-17(19-15)13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,19,20)
• InChIKey: ZIEAOIOCPCEGJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.740059
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2937133
• LogD (pH = 7.4): 2.5254061
• Log P: 2.5294309
• 摩尔折射率: 96.3048 cm^3
• 极化性: 33.733818 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: 2.77
• LOG S: -3.72
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2