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

• ChemBase编号: 695376
• 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)c1c(C)cccc1
• Canonical SMILES: CSc1nnc(n1c1ccccc1C)CNC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C17H20N6OS/c1-11-7-5-6-8-13(11)23-15(19-20-17(23)25-4)10-18-16(24)14-9-12(2)21-22(14)3/h5-9H,10H2,1-4H3,(H,18,24)
• InChIKey: SBFRDOGHCMZYSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.9530326
• Log P: 1.9530344
• 摩尔折射率: 122.7831 cm^3
• 极化性: 37.819954 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.262033
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9528956

Provided by Chembridge

• Log P: 1.27
• LOG S: -5.58
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1