2-{5-[2-(methylamino)-1,3-thiazol-4-yl]-3-(2-methylpropyl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 661900
• 分子式: C12H17N5O2S
• 平均质量: 295.36068
• 单一同位素质量: 295.11029581
• SMILES: c1(n(nc(n1)CC(C)C)CC(=O)O)c1nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)c1nc(nn1CC(=O)O)CC(C)C
• InChI: InChI=1S/C12H17N5O2S/c1-7(2)4-9-15-11(17(16-9)5-10(18)19)8-6-20-12(13-3)14-8/h6-7H,4-5H2,1-3H3,(H,13,14)(H,18,19)
• InChIKey: RXESRCIMBOBDCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(methylamino)-1,3-thiazol-4-yl]-3-(2-methylpropyl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[2-(methylamino)-1,3-thiazol-4-yl]-3-(2-methylpropyl)-1,2,4-triazol-1-yl}acetic acid
• 别名: {3-isobutyl-5-[2-(methylamino)-1,3-thiazol-4-yl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.2927103
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1184403
• LogD (pH = 7.4): -0.6327658
• Log P: 2.3560553
• 摩尔折射率: 98.2261 cm^3
• 极化性: 28.858408 Å^3
• 极化表面积: 92.93 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: 2
• Log P: 1.24
• LOG S: -2.02
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6