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

• ChemBase编号: 518651
• 分子式: C22H23FN6OS
• 平均质量: 438.5210232
• 单一同位素质量: 438.16380861
• SMILES: n1c(c(cn1c1ccccc1)CNCCSc1n(cnn1)C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CNCCSc1nncn1C)c1ccccc1
• InChI: InChI=1S/C22H23FN6OS/c1-28-15-25-26-22(28)31-11-10-24-13-16-14-29(17-6-4-3-5-7-17)27-21(16)19-9-8-18(30-2)12-20(19)23/h3-9,12,14-15,24H,10-11,13H2,1-2H3
• InChIKey: MHXCCDWIJXIBTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}({2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl})amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}({2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl})amine
• 别名: N-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-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): 0.58087826
• LogD (pH = 7.4): 2.026928
• Log P: 3.6347766
• 摩尔折射率: 123.7036 cm^3
• 极化性: 47.934193 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: 2.93
• LOG S: -6.01
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 8