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

• ChemBase编号: 368968
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)Cc1n(ccn1)Cc1ccccc1
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1nccn1Cc1ccccc1
• InChI: InChI=1S/C18H19N5O2/c24-18(25)17-16-14(20-12-21-16)6-8-23(17)11-15-19-7-9-22(15)10-13-4-2-1-3-5-13/h1-5,7,9,12,17H,6,8,10-11H2,(H,20,21)(H,24,25)
• InChIKey: KIMYFQLMBIMBAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1-benzyl-1H-imidazol-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-[(1-benzylimidazol-2-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[(1-benzyl-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: 0.6070355
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5558011
• LogD (pH = 7.4): -0.8422074
• Log P: -0.36247584
• 摩尔折射率: 92.7146 cm^3
• 极化性: 35.350567 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: 0.89
• LOG S: -4.49
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5