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

• ChemBase编号: 787707
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: n1(c(nnc1SCC(=O)O)CC(C)C)c1ccc(cc1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccc(cc1)C)CC(C)C
• InChI: InChI=1S/C15H19N3O2S/c1-10(2)8-13-16-17-15(21-9-14(19)20)18(13)12-6-4-11(3)5-7-12/h4-7,10H,8-9H2,1-3H3,(H,19,20)
• InChIKey: XKWBCOBGUBOKAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0119886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8178549
• LogD (pH = 7.4): 0.16694859
• Log P: 3.2339678
• 摩尔折射率: 95.9454 cm^3
• 极化性: 32.850372 Å^3
• 极化表面积: 68.01 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: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.5
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 6