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

• ChemBase编号: 765913
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: n1(c(C2C(C2)(C)C)nnc1SCC(=O)O)c1c(C)cccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1C)C1CC1(C)C
• InChI: InChI=1S/C16H19N3O2S/c1-10-6-4-5-7-12(10)19-14(11-8-16(11,2)3)17-18-15(19)22-9-13(20)21/h4-7,11H,8-9H2,1-3H3,(H,20,21)
• InChIKey: ROSKQADJSYHCHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1292987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.868528
• LogD (pH = 7.4): 0.17548645
• Log P: 3.2584238
• 摩尔折射率: 98.5918 cm^3
• 极化性: 33.96542 Å^3
• 极化表面积: 68.01 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: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.83
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 5