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

• ChemBase编号: 555073
• 分子式: C18H14N4O3S
• 平均质量: 366.39376
• 单一同位素质量: 366.07866133
• SMILES: n1(c(nnc1SCC(=O)O)c1cc(C#N)ccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(SCC(=O)O)nnc1c1cccc(c1)C#N
• InChI: InChI=1S/C18H14N4O3S/c1-25-15-7-3-6-14(9-15)22-17(13-5-2-4-12(8-13)10-19)20-21-18(22)26-11-16(23)24/h2-9H,11H2,1H3,(H,23,24)
• InChIKey: ZPDIXUMGFPYIKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3292367
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.81874794
• LogD (pH = 7.4): -0.44250476
• Log P: 2.9782703
• 摩尔折射率: 119.9734 cm^3
• 极化性: 38.42125 Å^3
• 极化表面积: 101.03 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: 6
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.63
• 极化表面积: 101.03 Å^2
• 可自由旋转的化学键: 6