2-{[5-cyclopropyl-4-(2,5-dimethoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase编号: 686682
• 分子式: C15H17N3O4S
• 平均质量: 335.37818
• 单一同位素质量: 335.09397704
• SMILES: n1(c(nnc1SCC(=O)O)C1CC1)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)n1c(SCC(=O)O)nnc1C1CC1)OC
• InChI: InChI=1S/C15H17N3O4S/c1-21-10-5-6-12(22-2)11(7-10)18-14(9-3-4-9)16-17-15(18)23-8-13(19)20/h5-7,9H,3-4,8H2,1-2H3,(H,19,20)
• InChIKey: RUTRPFFIFPPCMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-cyclopropyl-4-(2,5-dimethoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC传统名: {[5-cyclopropyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• 别名: {[5-cyclopropyl-4-(2,5-dimethoxyphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid

理论计算性质

JChem

• Acid pKa: 3.5268912
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.13959628
• LogD (pH = 7.4): -1.5297697
• Log P: 1.6867613
• 摩尔折射率: 97.4533 cm^3
• 极化性: 33.60941 Å^3
• 极化表面积: 86.47 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: 1
• Log P: 1.37
• LOG S: -2.42
• 极化表面积: 86.47 Å^2
• 可自由旋转的化学键: 7