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

• ChemBase编号: 829910
• 分子式: C15H17N3O3S
• 平均质量: 319.37878
• 单一同位素质量: 319.09906242
• SMILES: n1(c(nnc1SCC(=O)O)C1CC1)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1c(SCC(=O)O)nnc1C1CC1)C
• InChI: InChI=1S/C15H17N3O3S/c1-9-3-6-12(21-2)11(7-9)18-14(10-4-5-10)16-17-15(18)22-8-13(19)20/h3,6-7,10H,4-5,8H2,1-2H3,(H,19,20)
• InChIKey: FIZAKZHHWVQRHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.878382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8795009
• LogD (pH = 7.4): -0.71482706
• Log P: 2.421666
• 摩尔折射率: 96.0313 cm^3
• 极化性: 32.826706 Å^3
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.74
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 6