5-{[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]carbamoyl}-1H-imidazole-4-carboxylic acid

• ChemBase编号: 482353
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: O=C(c1[nH]cnc1C(=O)O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C14H19N5O3/c1-14(2,3)9(6-19-5-4-15-8-19)18-12(20)10-11(13(21)22)17-7-16-10/h4-5,7-9H,6H2,1-3H3,(H,16,17)(H,18,20)(H,21,22)
• InChIKey: ITFQCPOBRUFVND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]carbamoyl}-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-{[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]carbamoyl}-1H-imidazole-4-carboxylic acid
• 别名: 5-({[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]amino}carbonyl)-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3346581
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.36225662
• LogD (pH = 7.4): -1.0465173
• Log P: -0.35313562
• 摩尔折射率: 79.5026 cm^3
• 极化性: 29.877895 Å^3
• 极化表面积: 112.9 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: 0.95
• LOG S: -2.24
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 6