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

• ChemBase编号: 558378
• 分子式: C15H20ClN5O2
• 平均质量: 337.8046
• 单一同位素质量: 337.13055259
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1C(c2c([nH]cn2)CC1)C(=O)O
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCc2c(C1C(=O)O)nc[nH]2
• InChI: InChI=1S/C15H20ClN5O2/c1-2-3-4-11-19-10(14(16)20-11)7-21-6-5-9-12(18-8-17-9)13(21)15(22)23/h8,13H,2-7H2,1H3,(H,17,18)(H,19,20)(H,22,23)
• InChIKey: YVGHHLFYDGJVDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[(2-butyl-5-chloro-1H-imidazol-4-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: 0.39548743
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.25324827
• LogD (pH = 7.4): -0.8199173
• Log P: -0.16300029
• 摩尔折射率: 86.4316 cm^3
• 极化性: 33.25635 Å^3
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.72
• LOG S: -4.35
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 6