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

• ChemBase编号: 599006
• 分子式: C24H25FN4OS
• 平均质量: 436.5449032
• 单一同位素质量: 436.17331066
• SMILES: n1(nc(c(c1)CNCCc1nc(c(s1)C)C)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CNCCc1sc(c(n1)C)C)c1ccccc1F
• InChI: InChI=1S/C24H25FN4OS/c1-16-17(2)31-23(27-16)12-13-26-14-19-15-29(22-7-5-4-6-21(22)25)28-24(19)18-8-10-20(30-3)11-9-18/h4-11,15,26H,12-14H2,1-3H3
• InChIKey: XITMWZRSZBJYDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(dimethyl-1,3-thiazol-2-yl)ethyl]({[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [2-(dimethyl-1,3-thiazol-2-yl)ethyl]({[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl})amine
• 别名: 2-(4,5-dimethyl-1,3-thiazol-2-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): 1.9465116
• LogD (pH = 7.4): 3.1151268
• Log P: 5.1061954
• 摩尔折射率: 122.6067 cm^3
• 极化性: 48.378086 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.06
• LOG S: -6.55
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7