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

• ChemBase编号: 851085
• 分子式: C22H23F2N3OS
• 平均质量: 415.4993264
• 单一同位素质量: 415.15298981
• SMILES: n1(c(c(cn1)C(NCc1sc(C#CC(O)(C)C)cc1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NCc1ccc(s1)C#CC(O)(C)C)C
• InChI: InChI=1S/C22H23F2N3OS/c1-14(25-12-18-7-6-17(29-18)9-10-22(3,4)28)19-13-26-27(15(19)2)21-8-5-16(23)11-20(21)24/h5-8,11,13-14,25,28H,12H2,1-4H3
• InChIKey: FILCXVRIQARGRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[({1-[1-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}amino)methyl]thiophen-2-yl}-2-methylbut-3-yn-2-ol
• 别名: 4-{5-[({1-[1-(2,4-difluorophenyl)-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): 2.1623306
• LogD (pH = 7.4): 3.8958783
• Log P: 4.6923933
• 摩尔折射率: 110.4604 cm^3
• 极化性: 42.525578 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: 3.2
• LOG S: -7.15
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7