2-{[5-cyclohexyl-4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase编号: 837562
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: n1(c(nnc1SCC(=O)O)C1CCCCC1)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1c(SCC(=O)O)nnc1C1CCCCC1)C
• InChI: InChI=1S/C18H23N3O3S/c1-12-8-9-15(24-2)14(10-12)21-17(13-6-4-3-5-7-13)19-20-18(21)25-11-16(22)23/h8-10,13H,3-7,11H2,1-2H3,(H,22,23)
• InChIKey: KXSCVUYXSQHNFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9679387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3011968
• LogD (pH = 7.4): 0.6669166
• Log P: 3.8473923
• 摩尔折射率: 109.8343 cm^3
• 极化性: 38.336765 Å^3
• 极化表面积: 77.24 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: 1
• Log P: 3.56
• LOG S: -4.48
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 6