{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}({2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl})amine

• ChemBase编号: 362933
• 分子式: C22H23FN6OS
• 平均质量: 438.5210232
• 单一同位素质量: 438.16380861
• SMILES: n1(nc(c(c1)CNCCSc1nc(n[nH]1)C)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CNCCSc1[nH]nc(n1)C)c1ccccc1F
• InChI: InChI=1S/C22H23FN6OS/c1-15-25-22(27-26-15)31-12-11-24-13-17-14-29(20-6-4-3-5-19(20)23)28-21(17)16-7-9-18(30-2)10-8-16/h3-10,14,24H,11-13H2,1-2H3,(H,25,26,27)
• InChIKey: UVYKYFFUATUXJT-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-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl})amine
• IUPAC传统名: {[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl}({2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl})amine
• 别名: N-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethanamine

理论计算性质

JChem

• Acid pKa: 8.125143
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4184381
• LogD (pH = 7.4): 2.888209
• Log P: 3.5019212
• 摩尔折射率: 123.1218 cm^3
• 极化性: 47.923126 Å^3
• 极化表面积: 80.65 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: 6
• 质子供体: 2
• Log P: 4.55
• LOG S: -5.91
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 8