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

• ChemBase编号: 409145
• 分子式: C22H24FN3OS
• 平均质量: 397.5088632
• 单一同位素质量: 397.16241162
• SMILES: n1(c(c(cn1)C(NCc1sc(C#CC(O)(C)C)cc1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NCc1ccc(s1)C#CC(O)(C)C)C
• InChI: InChI=1S/C22H24FN3OS/c1-15(24-13-20-9-8-19(28-20)10-11-22(3,4)27)21-14-25-26(16(21)2)18-7-5-6-17(23)12-18/h5-9,12,14-15,24,27H,13H2,1-4H3
• InChIKey: RPRVXDPWIPKEBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.649413
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0183055
• LogD (pH = 7.4): 3.7517982
• Log P: 4.549691
• 摩尔折射率: 110.244 cm^3
• 极化性: 42.837166 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: 2.99
• LOG S: -6.88
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7