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

• ChemBase编号: 499757
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: n1(c(c2cn(nc2)CC)nnc1SCC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(SCC(=O)O)nnc1c1cnn(c1)CC
• InChI: InChI=1S/C16H17N5O3S/c1-3-20-9-11(8-17-20)15-18-19-16(25-10-14(22)23)21(15)12-4-6-13(24-2)7-5-12/h4-9H,3,10H2,1-2H3,(H,22,23)
• InChIKey: QBRPMFHSIXCNKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5092456
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.080120645
• LogD (pH = 7.4): -1.4670608
• Log P: 1.9068422
• 摩尔折射率: 127.9038 cm^3
• 极化性: 37.02549 Å^3
• 极化表面积: 95.06 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: 6
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.82
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 7