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

• ChemBase编号: 621174
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: n1(c(nnc1CNC(=O)Cn1nc(cc1)C)SC)Cc1ccccc1
• Canonical SMILES: CSc1nnc(n1Cc1ccccc1)CNC(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C17H20N6OS/c1-13-8-9-22(21-13)12-16(24)18-10-15-19-20-17(25-2)23(15)11-14-6-4-3-5-7-14/h3-9H,10-12H2,1-2H3,(H,18,24)
• InChIKey: WRWUGXUIXVQCEN-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-(3-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{[4-benzyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-2-(3-methylpyrazol-1-yl)acetamide
• 别名: N-{[4-benzyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-2-(3-methyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.648325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4056132
• LogD (pH = 7.4): 1.4065133
• Log P: 1.406527
• 摩尔折射率: 111.2085 cm^3
• 极化性: 37.437122 Å^3
• 极化表面积: 77.63 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: 6
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.88
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6