5-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 397051
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)Cc1n(cnc1)C1CCCCC1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1Cc1cncn1C1CCCCC1
• InChI: InChI=1S/C17H23N5O2/c23-17(24)16-6-14-15(20-10-19-14)9-21(16)8-13-7-18-11-22(13)12-4-2-1-3-5-12/h7,10-12,16H,1-6,8-9H2,(H,19,20)(H,23,24)
• InChIKey: YLXNZESCZAUKCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[(3-cyclohexylimidazol-4-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2079471
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8597061
• LogD (pH = 7.4): -0.99430364
• Log P: -0.61751384
• 摩尔折射率: 89.5165 cm^3
• 极化性: 34.3278 Å^3
• 极化表面积: 87.04 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: 5
• 质子供体: 2
• Log P: 0.3
• LOG S: -5.24
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4