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

• ChemBase编号: 619113
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: n1(c(nnc1)CCC(=O)N(CCCSc1ccc(cc1)C)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCCN(C(=O)CCc1nncn1C)C
• InChI: InChI=1S/C17H24N4OS/c1-14-5-7-15(8-6-14)23-12-4-11-20(2)17(22)10-9-16-19-18-13-21(16)3/h5-8,13H,4,9-12H2,1-3H3
• InChIKey: YXQRYLDONGLJJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-{3-[(4-methylphenyl)sulfanyl]propyl}propanamide
• IUPAC传统名: N-methyl-3-(4-methyl-1,2,4-triazol-3-yl)-N-{3-[(4-methylphenyl)sulfanyl]propyl}propanamide
• 别名: N-methyl-N-{3-[(4-methylphenyl)thio]propyl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6057044
• LogD (pH = 7.4): 1.6058762
• Log P: 1.6058784
• 摩尔折射率: 97.879 cm^3
• 极化性: 36.523476 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: 2.01
• LOG S: -3.34
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 8