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

• ChemBase编号: 353074
• 分子式: C15H14ClN5O2S
• 平均质量: 363.82196
• 单一同位素质量: 363.05567339
• SMILES: n1(c(c2cn(nc2)CC)nnc1SCC(=O)O)c1cc(Cl)ccc1
• Canonical SMILES: CCn1ncc(c1)c1nnc(n1c1cccc(c1)Cl)SCC(=O)O
• InChI: InChI=1S/C15H14ClN5O2S/c1-2-20-8-10(7-17-20)14-18-19-15(24-9-13(22)23)21(14)12-5-3-4-11(16)6-12/h3-8H,2,9H2,1H3,(H,22,23)
• InChIKey: FLDSBQQNTZITDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7082503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8751083
• LogD (pH = 7.4): -0.6346555
• Log P: 2.6685581
• 摩尔折射率: 126.2454 cm^3
• 极化性: 36.392727 Å^3
• 极化表面积: 85.83 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: 2.34
• LOG S: -3.46
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6