5-{methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]carbamoyl}-1H-imidazole-4-carboxylic acid

• ChemBase编号: 607023
• 分子式: C12H14N4O3S
• 平均质量: 294.32956
• 单一同位素质量: 294.07866133
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N(C(c1nc(cs1)C)C)C
• Canonical SMILES: Cc1csc(n1)C(N(C(=O)c1[nH]cnc1C(=O)O)C)C
• InChI: InChI=1S/C12H14N4O3S/c1-6-4-20-10(15-6)7(2)16(3)11(17)8-9(12(18)19)14-5-13-8/h4-5,7H,1-3H3,(H,13,14)(H,18,19)
• InChIKey: ARLLNGOSFBEMEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.4822624
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4418813
• LogD (pH = 7.4): -2.838686
• Log P: -0.1654977
• 摩尔折射率: 72.8797 cm^3
• 极化性: 27.152658 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4
• 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: -2.11
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4