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

• ChemBase编号: 684534
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: n1(c(nnc1SCC(=O)O)CC(C)C)C(c1ccccc1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1C(c1ccccc1)C)CC(C)C
• InChI: InChI=1S/C16H21N3O2S/c1-11(2)9-14-17-18-16(22-10-15(20)21)19(14)12(3)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,20,21)
• InChIKey: UZIQUWOIPSKPHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.077352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8471907
• LogD (pH = 7.4): 0.17364556
• Log P: 3.179845
• 摩尔折射率: 89.8387 cm^3
• 极化性: 34.01923 Å^3
• 极化表面积: 68.01 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: 4
• 质子供体: 1
• Log P: 3.85
• LOG S: -4.42
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 7