5-[bis(pyridin-3-ylmethyl)carbamoyl]-1H-imidazole-4-carboxylic acid

• ChemBase编号: 822958
• 分子式: C17H15N5O3
• 平均质量: 337.3327
• 单一同位素质量: 337.11748937
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N(Cc1cnccc1)Cc1cnccc1
• Canonical SMILES: O=C(c1[nH]cnc1C(=O)O)N(Cc1cccnc1)Cc1cccnc1
• InChI: InChI=1S/C17H15N5O3/c23-16(14-15(17(24)25)21-11-20-14)22(9-12-3-1-5-18-7-12)10-13-4-2-6-19-8-13/h1-8,11H,9-10H2,(H,20,21)(H,24,25)
• InChIKey: GMUNGBUCEKQIPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[bis(pyridin-3-ylmethyl)carbamoyl]-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-[bis(pyridin-3-ylmethyl)carbamoyl]-1H-imidazole-4-carboxylic acid
• 别名: 5-{[bis(pyridin-3-ylmethyl)amino]carbonyl}-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3212874
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3973882
• LogD (pH = 7.4): -2.7493973
• Log P: -1.1814035
• 摩尔折射率: 89.5577 cm^3
• 极化性: 33.446957 Å^3
• 极化表面积: 112.07 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: 6
• 质子供体: 2
• Log P: -0.42
• LOG S: -1.31
• 极化表面积: 112.07 Å^2
• 可自由旋转的化学键: 6