4-{4-[({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]phenyl}-2-methylbut-3-yn-2-ol

• ChemBase编号: 843759
• 分子式: C24H25F2N3O
• 平均质量: 409.4716064
• 单一同位素质量: 409.19656888
• SMILES: n1(c(c(cn1)C(NCc1ccc(C#CC(O)(C)C)cc1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NCc1ccc(cc1)C#CC(O)(C)C)C
• InChI: InChI=1S/C24H25F2N3O/c1-16(27-14-19-7-5-18(6-8-19)11-12-24(3,4)30)21-15-28-29(17(21)2)23-10-9-20(25)13-22(23)26/h5-10,13,15-16,27,30H,14H2,1-4H3
• InChIKey: ZDSCLRAASUFABP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]phenyl}-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-{4-[({1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}amino)methyl]phenyl}-2-methylbut-3-yn-2-ol
• 别名: 4-{4-[({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]phenyl}-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.715977
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7946948
• LogD (pH = 7.4): 3.443777
• Log P: 4.6470723
• 摩尔折射率: 113.7864 cm^3
• 极化性: 43.83262 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.32
• LOG S: -7.12
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7