N-{[4-(methylsulfanyl)phenyl]methyl}-N-propyl-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 715750
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: n1cnn(c1)CCC(=O)N(Cc1ccc(SC)cc1)CCC
• Canonical SMILES: CCCN(C(=O)CCn1cncn1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C16H22N4OS/c1-3-9-19(11-14-4-6-15(22-2)7-5-14)16(21)8-10-20-13-17-12-18-20/h4-7,12-13H,3,8-11H2,1-2H3
• InChIKey: LQKWDLFRWDSZRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(methylsulfanyl)phenyl]methyl}-N-propyl-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-{[4-(methylsulfanyl)phenyl]methyl}-N-propyl-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-[4-(methylthio)benzyl]-N-propyl-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3017695
• LogD (pH = 7.4): 2.3020093
• Log P: 2.3020124
• 摩尔折射率: 103.1792 cm^3
• 极化性: 34.826992 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.83
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 8