[1-(dimethyl-1,3-thiazol-4-yl)ethyl]({[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 739553
• 分子式: C24H25FN4OS
• 平均质量: 436.5449032
• 单一同位素质量: 436.17331066
• SMILES: n1(nc(c(c1)CNC(c1nc(sc1C)C)C)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CNC(c1nc(sc1C)C)C)c1ccccc1F
• InChI: InChI=1S/C24H25FN4OS/c1-15(23-16(2)31-17(3)27-23)26-13-19-14-29(22-8-6-5-7-21(22)25)28-24(19)18-9-11-20(30-4)12-10-18/h5-12,14-15,26H,13H2,1-4H3
• InChIKey: XJOMGUYKZYSCRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl]({[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl]({[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl})amine
• 别名: 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2827609
• LogD (pH = 7.4): 4.9691033
• Log P: 5.4379473
• 摩尔折射率: 122.4012 cm^3
• 极化性: 48.460133 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.43
• LOG S: -5.99
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6