N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}cyclobutanecarboxamide

• ChemBase编号: 379680
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: n1(c(nnc1CNC(=O)C1CCC1)SC)c1c(C)cccc1
• Canonical SMILES: CSc1nnc(n1c1ccccc1C)CNC(=O)C1CCC1
• InChI: InChI=1S/C16H20N4OS/c1-11-6-3-4-9-13(11)20-14(18-19-16(20)22-2)10-17-15(21)12-7-5-8-12/h3-4,6,9,12H,5,7-8,10H2,1-2H3,(H,17,21)
• InChIKey: NQIYQJYECSEZCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.384012
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8439782
• LogD (pH = 7.4): 2.843993
• Log P: 2.8439937
• 摩尔折射率: 100.7404 cm^3
• 极化性: 34.735096 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -4.31
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4