N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

• ChemBase编号: 512921
• 分子式: C24H24FN3O2
• 平均质量: 405.4646632
• 单一同位素质量: 405.18525524
• SMILES: n1(c(c(cn1)C(NC(=O)c1ccc(C#CC(O)(C)C)cc1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NC(=O)c1ccc(cc1)C#CC(O)(C)C)C
• InChI: InChI=1S/C24H24FN3O2/c1-16(22-15-26-28(17(22)2)21-7-5-6-20(25)14-21)27-23(29)19-10-8-18(9-11-19)12-13-24(3,4)30/h5-11,14-16,30H,1-4H3,(H,27,29)
• InChIKey: IEFGEPYTMYAZEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• IUPAC传统名: N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}-4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• 别名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.685628
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0202436
• LogD (pH = 7.4): 4.0203366
• Log P: 4.020338
• 摩尔折射率: 114.2971 cm^3
• 极化性: 43.64357 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 2
• Log P: 3.27
• LOG S: -7.82
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6