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

• ChemBase编号: 602333
• 分子式: C14H12ClN5O2S
• 平均质量: 349.79538
• 单一同位素质量: 349.04002333
• SMILES: n1(c(nnc1SCC(=O)O)Cn1nccc1)c1cc(Cl)ccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cccc(c1)Cl)Cn1cccn1
• InChI: InChI=1S/C14H12ClN5O2S/c15-10-3-1-4-11(7-10)20-12(8-19-6-2-5-16-19)17-18-14(20)23-9-13(21)22/h1-7H,8-9H2,(H,21,22)
• InChIKey: GAAAHCDRINHBBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5513747
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12052356
• LogD (pH = 7.4): -1.2819278
• Log P: 1.9180213
• 摩尔折射率: 110.3348 cm^3
• 极化性: 33.90151 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: 1.27
• LOG S: -2.44
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6