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

• ChemBase编号: 314236
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: c1(n(nc(n1)Cc1ccc(cc1)OC)CC(=O)O)c1nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)c1nc(nn1CC(=O)O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C16H17N5O3S/c1-17-16-18-12(9-25-16)15-19-13(20-21(15)8-14(22)23)7-10-3-5-11(24-2)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,17,18)(H,22,23)
• InChIKey: XCHAAPSZWQQSPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(4-methoxyphenyl)methyl]-5-[2-(methylamino)-1,3-thiazol-4-yl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {3-[(4-methoxyphenyl)methyl]-5-[2-(methylamino)-1,3-thiazol-4-yl]-1,2,4-triazol-1-yl}acetic acid
• 别名: {3-(4-methoxybenzyl)-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: 4.0653596
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1327655
• LogD (pH = 7.4): -0.5601141
• Log P: 2.5889487
• 摩尔折射率: 115.6347 cm^3
• 极化性: 35.427853 Å^3
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.72
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 7