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

• ChemBase编号: 747721
• 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)Cc1ccc(cc1)O)c1c(Cl)cccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1Cl)Cc1ccc(cc1)O
• InChI: InChI=1S/C17H14ClN3O3S/c18-13-3-1-2-4-14(13)21-15(9-11-5-7-12(22)8-6-11)19-20-17(21)25-10-16(23)24/h1-8,22H,9-10H2,(H,23,24)
• InChIKey: YPDBSAZMMFJVHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7621758
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7666545
• LogD (pH = 7.4): 0.22881031
• Log P: 3.4130754
• 摩尔折射率: 108.6353 cm^3
• 极化性: 37.66865 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: 2.55
• LOG S: -3.15
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 6