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

• ChemBase编号: 434633
• 分子式: C22H23FN6OS
• 平均质量: 438.5210232
• 单一同位素质量: 438.16380861
• SMILES: n1(nc(c(c1)CNCCSc1n(cnn1)C)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CNCCSc1nncn1C)c1ccccc1F
• InChI: InChI=1S/C22H23FN6OS/c1-28-15-25-26-22(28)31-12-11-24-13-17-14-29(20-6-4-3-5-19(20)23)27-21(17)16-7-9-18(30-2)10-8-16/h3-10,14-15,24H,11-13H2,1-2H3
• InChIKey: SERCZAFQKHBGIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.58003247
• LogD (pH = 7.4): 2.0246534
• Log P: 3.6347766
• 摩尔折射率: 123.7036 cm^3
• 极化性: 47.933456 Å^3
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.01
• LOG S: -6.06
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 8