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

• ChemBase编号: 546044
• 分子式: C24H25FN6OS
• 平均质量: 464.5583032
• 单一同位素质量: 464.17945867
• SMILES: n1(nc(c(c1C)CC(=O)NCCc1n(c(nn1)SC)c1ccc(cc1)F)C)c1ccccc1
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CCNC(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C24H25FN6OS/c1-16-21(17(2)31(29-16)20-7-5-4-6-8-20)15-23(32)26-14-13-22-27-28-24(33-3)30(22)19-11-9-18(25)10-12-19/h4-12H,13-15H2,1-3H3,(H,26,32)
• InChIKey: WBHLCQUPTLXTCU-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-{2-[4-(4-fluorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-{2-[4-(4-fluorophenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]ethyl}acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-{2-[4-(4-fluorophenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.845862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7360814
• LogD (pH = 7.4): 3.737
• Log P: 3.7370117
• 摩尔折射率: 141.4396 cm^3
• 极化性: 49.862446 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.25
• LOG S: -7.8
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7