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

• ChemBase编号: 424747
• 分子式: C16H15N3O3S2
• 平均质量: 361.4386
• 单一同位素质量: 361.05548336
• SMILES: c1(n(c(nn1)SCC(=O)O)c1cc(OC)ccc1)c1c(ccs1)C
• Canonical SMILES: COc1cccc(c1)n1c(SCC(=O)O)nnc1c1sccc1C
• InChI: InChI=1S/C16H15N3O3S2/c1-10-6-7-23-14(10)15-17-18-16(24-9-13(20)21)19(15)11-4-3-5-12(8-11)22-2/h3-8H,9H2,1-2H3,(H,20,21)
• InChIKey: ITBJJDBWLQCQNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.33399
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2197778
• LogD (pH = 7.4): 0.4746317
• Log P: 3.4127436
• 摩尔折射率: 116.1829 cm^3
• 极化性: 37.033955 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: 2.87
• LOG S: -3.89
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 6