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

• ChemBase编号: 487301
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: n1(c(nnc1CNC(=O)C(CC)CC)SC)Cc1ccccc1
• Canonical SMILES: CCC(C(=O)NCc1nnc(n1Cc1ccccc1)SC)CC
• InChI: InChI=1S/C17H24N4OS/c1-4-14(5-2)16(22)18-11-15-19-20-17(23-3)21(15)12-13-9-7-6-8-10-13/h6-10,14H,4-5,11-12H2,1-3H3,(H,18,22)
• InChIKey: ABOUAQNBINBGII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.450985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3053534
• LogD (pH = 7.4): 3.3053808
• Log P: 3.3053813
• 摩尔折射率: 96.6181 cm^3
• 极化性: 36.626724 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.79
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5