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

• ChemBase编号: 483965
• 分子式: C14H17N3O3S
• 平均质量: 307.36808
• 单一同位素质量: 307.09906242
• SMILES: n1(c(nnc1SCC(=O)O)C(OC)C)c1ccc(cc1)C
• Canonical SMILES: COC(c1nnc(n1c1ccc(cc1)C)SCC(=O)O)C
• InChI: InChI=1S/C14H17N3O3S/c1-9-4-6-11(7-5-9)17-13(10(2)20-3)15-16-14(17)21-8-12(18)19/h4-7,10H,8H2,1-3H3,(H,18,19)
• InChIKey: YMXWVRXFJHCWIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7922223
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5759181
• LogD (pH = 7.4): -0.9799999
• Log P: 2.286204
• 摩尔折射率: 93.1162 cm^3
• 极化性: 31.796148 Å^3
• 极化表面积: 77.24 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: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.12
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 6