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

• ChemBase编号: 850759
• 分子式: C17H14ClN3O3S
• 平均质量: 375.82936
• 单一同位素质量: 375.04444
• SMILES: n1(c(nnc1SCC(=O)O)C(c1ccccc1)O)c1c(Cl)cccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1Cl)C(c1ccccc1)O
• InChI: InChI=1S/C17H14ClN3O3S/c18-12-8-4-5-9-13(12)21-16(15(24)11-6-2-1-3-7-11)19-20-17(21)25-10-14(22)23/h1-9,15,24H,10H2,(H,22,23)
• InChIKey: JEJJRGVCFPRECJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7003543
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3023794
• LogD (pH = 7.4): -0.20418148
• Log P: 3.101366
• 摩尔折射率: 107.9926 cm^3
• 极化性: 37.75522 Å^3
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.69
• LOG S: -2.99
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 6