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

• ChemBase编号: 370593
• 分子式: C24H26N6OS
• 平均质量: 446.56784
• 单一同位素质量: 446.18888048
• SMILES: n1(c(nnc1CNC(=O)c1ccc(Cn2nc(cc2C)C)cc1)SC)c1c(C)cccc1
• Canonical SMILES: CSc1nnc(n1c1ccccc1C)CNC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C24H26N6OS/c1-16-7-5-6-8-21(16)30-22(26-27-24(30)32-4)14-25-23(31)20-11-9-19(10-12-20)15-29-18(3)13-17(2)28-29/h5-13H,14-15H2,1-4H3,(H,25,31)
• InChIKey: JGOIORCKQFDVRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.855112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9542844
• LogD (pH = 7.4): 3.9570327
• Log P: 3.9570677
• 摩尔折射率: 152.6679 cm^3
• 极化性: 49.160122 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: 2.55
• LOG S: -7.96
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6