4-{1-butyl-5-[(methylsulfanyl)methyl]-1H-1,2,4-triazol-3-yl}benzamide

• ChemBase编号: 571135
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: n1c(nn(c1CSC)CCCC)c1ccc(C(=O)N)cc1
• Canonical SMILES: CSCc1nc(nn1CCCC)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C15H20N4OS/c1-3-4-9-19-13(10-21-2)17-15(18-19)12-7-5-11(6-8-12)14(16)20/h5-8H,3-4,9-10H2,1-2H3,(H2,16,20)
• InChIKey: CMAQLZLSMHHPSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-butyl-5-[(methylsulfanyl)methyl]-1H-1,2,4-triazol-3-yl}benzamide
• IUPAC传统名: 4-{1-butyl-5-[(methylsulfanyl)methyl]-1,2,4-triazol-3-yl}benzamide
• 别名: 4-{1-butyl-5-[(methylthio)methyl]-1H-1,2,4-triazol-3-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.908272
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8291216
• LogD (pH = 7.4): 2.8291285
• Log P: 2.8291287
• 摩尔折射率: 109.4195 cm^3
• 极化性: 33.388138 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.0
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 7