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

• ChemBase编号: 404809
• 分子式: C24H26N6OS
• 平均质量: 446.56784
• 单一同位素质量: 446.18888048
• SMILES: n1(c(nnc1CNC(=O)Cc1c(n(nc1C)c1ccccc1)C)SC)c1c(C)cccc1
• Canonical SMILES: CSc1nnc(n1c1ccccc1C)CNC(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C24H26N6OS/c1-16-10-8-9-13-21(16)29-22(26-27-24(29)32-4)15-25-23(31)14-20-17(2)28-30(18(20)3)19-11-6-5-7-12-19/h5-13H,14-15H2,1-4H3,(H,25,31)
• InChIKey: SUGIDDNTOBQYLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.328397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8698015
• LogD (pH = 7.4): 3.8707066
• Log P: 3.8707185
• 摩尔折射率: 141.565 cm^3
• 极化性: 50.142506 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: 2.3
• LOG S: -7.26
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6