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

• ChemBase编号: 501053
• 分子式: C22H21FN6OS
• 平均质量: 436.5051432
• 单一同位素质量: 436.14815854
• SMILES: n1(c(nnc1CNC(=O)c1cc(n2nc(cc2C)C)ccc1)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CNC(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C22H21FN6OS/c1-14-11-15(2)29(27-14)19-6-4-5-16(12-19)21(30)24-13-20-25-26-22(31-3)28(20)18-9-7-17(23)8-10-18/h4-12H,13H2,1-3H3,(H,24,30)
• InChIKey: PFQVNJORZYVENZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.972328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5185044
• LogD (pH = 7.4): 3.5198169
• Log P: 3.5198336
• 摩尔折射率: 132.6888 cm^3
• 极化性: 45.968647 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: 3.09
• LOG S: -7.91
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5