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

• ChemBase编号: 424115
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: n1(c(nnc1CNC(=O)c1n(nc(c1)C)C)SC)Cc1ccccc1
• Canonical SMILES: CSc1nnc(n1Cc1ccccc1)CNC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C17H20N6OS/c1-12-9-14(22(2)21-12)16(24)18-10-15-19-20-17(25-3)23(15)11-13-7-5-4-6-8-13/h4-9H,10-11H2,1-3H3,(H,18,24)
• InChIKey: UGSBMIOQXBYUIB-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}-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[4-benzyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-{[4-benzyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.2769985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5059762
• LogD (pH = 7.4): 1.5061258
• Log P: 1.5061277
• 摩尔折射率: 112.2576 cm^3
• 极化性: 37.15315 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.46
• LOG S: -4.71
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5