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

• ChemBase编号: 336355
• 分子式: C18H16ClN3O2S
• 平均质量: 373.85654
• 单一同位素质量: 373.06517545
• SMILES: n1(c(nnc1SCC(=O)O)c1c(Cl)cccc1)C(c1ccccc1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1C(c1ccccc1)C)c1ccccc1Cl
• InChI: InChI=1S/C18H16ClN3O2S/c1-12(13-7-3-2-4-8-13)22-17(14-9-5-6-10-15(14)19)20-21-18(22)25-11-16(23)24/h2-10,12H,11H2,1H3,(H,23,24)
• InChIKey: BQPVDKSIOXDFQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0153937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8712533
• LogD (pH = 7.4): 1.2162079
• Log P: 4.3669796
• 摩尔折射率: 111.5279 cm^3
• 极化性: 38.881653 Å^3
• 极化表面积: 68.01 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: 4
• 质子供体: 1
• Log P: 4.8
• LOG S: -5.63
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 6