1-{1-benzyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}cyclopropane-1-carboxamide

• ChemBase编号: 548649
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: C1(c2n(nc(n2)CCSC)Cc2ccccc2)(CC1)C(=O)N
• Canonical SMILES: CSCCc1nc(n(n1)Cc1ccccc1)C1(CC1)C(=O)N
• InChI: InChI=1S/C16H20N4OS/c1-22-10-7-13-18-15(16(8-9-16)14(17)21)20(19-13)11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H2,17,21)
• InChIKey: QGUCXXPYZNPVLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-benzyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{2-benzyl-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl}cyclopropane-1-carboxamide
• 别名: 1-{1-benzyl-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.821444
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7876241
• LogD (pH = 7.4): 2.787651
• Log P: 2.7876515
• 摩尔折射率: 100.334 cm^3
• 极化性: 33.959686 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: 0.87
• LOG S: -2.25
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 7