5-(1-phenylcyclohexanecarbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 707033
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: N1(C(=O)C2(c3ccccc3)CCCCC2)Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(C1(CCCCC1)c1ccccc1)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C19H23N3O/c23-18(22-12-9-16-17(13-22)21-14-20-16)19(10-5-2-6-11-19)15-7-3-1-4-8-15/h1,3-4,7-8,14H,2,5-6,9-13H2,(H,20,21)
• InChIKey: NEQMGPOARYDDNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444831
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1077454
• LogD (pH = 7.4): 2.6223764
• Log P: 2.6390474
• 摩尔折射率: 90.4002 cm^3
• 极化性: 34.897343 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: 2.93
• LOG S: -3.96
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2