5-[(1-propyl-1H-imidazol-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 500713
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)Cc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CN1CCc2c(C1C(=O)O)nc[nH]2
• InChI: InChI=1S/C14H19N5O2/c1-2-5-18-7-4-15-11(18)8-19-6-3-10-12(17-9-16-10)13(19)14(20)21/h4,7,9,13H,2-3,5-6,8H2,1H3,(H,16,17)(H,20,21)
• InChIKey: VGHUWZCJJHUVKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1-propyl-1H-imidazol-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-[(1-propylimidazol-2-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[(1-propyl-1H-imidazol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.6816991
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4139243
• LogD (pH = 7.4): -1.6789021
• Log P: -1.2149582
• 摩尔折射率: 77.3746 cm^3
• 极化性: 29.470015 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.13
• LOG S: -4.8
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5