3-[1-(2-hydroxybutyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]benzoic acid

• ChemBase编号: 557144
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: n1(c(nc(n1)CCSC)c1cc(C(=O)O)ccc1)CC(O)CC
• Canonical SMILES: CSCCc1nn(c(n1)c1cccc(c1)C(=O)O)CC(CC)O
• InChI: InChI=1S/C16H21N3O3S/c1-3-13(20)10-19-15(17-14(18-19)7-8-23-2)11-5-4-6-12(9-11)16(21)22/h4-6,9,13,20H,3,7-8,10H2,1-2H3,(H,21,22)
• InChIKey: WIKAZAXFYHHYLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-hydroxybutyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]benzoic acid
• IUPAC传统名: 3-[2-(2-hydroxybutyl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]benzoic acid
• 别名: 3-{1-(2-hydroxybutyl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.924209
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4071472
• LogD (pH = 7.4): -0.23760046
• Log P: 2.9923244
• 摩尔折射率: 113.434 cm^3
• 极化性: 35.269783 Å^3
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.12
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 8