N-{1-[1-(2-chlorophenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]propan-2-yl}acetamide

• ChemBase编号: 755098
• 分子式: C16H21ClN4OS
• 平均质量: 352.88214
• 单一同位素质量: 352.11245999
• SMILES: n1(c(nc(n1)CCSC)CC(NC(=O)C)C)c1c(Cl)cccc1
• Canonical SMILES: CSCCc1nn(c(n1)CC(NC(=O)C)C)c1ccccc1Cl
• InChI: InChI=1S/C16H21ClN4OS/c1-11(18-12(2)22)10-16-19-15(8-9-23-3)20-21(16)14-7-5-4-6-13(14)17/h4-7,11H,8-10H2,1-3H3,(H,18,22)
• InChIKey: VVEJGCQIDMZAMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2-chlorophenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]propan-2-yl}acetamide
• IUPAC传统名: N-{1-[2-(2-chlorophenyl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]propan-2-yl}acetamide
• 别名: N-(2-{1-(2-chlorophenyl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}-1-methylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.875805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1499915
• LogD (pH = 7.4): 3.1500156
• Log P: 3.1500158
• 摩尔折射率: 96.4666 cm^3
• 极化性: 37.326965 Å^3
• 极化表面积: 59.81 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: 2.68
• LOG S: -4.06
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7