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

• ChemBase编号: 330424
• 分子式: C22H23FN6OS
• 平均质量: 438.5210232
• 单一同位素质量: 438.16380861
• SMILES: n1(nc(c(c1)CNCCSc1[nH]nnc1)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CNCCSc1cnn[nH]1)c1ccccc1C
• InChI: InChI=1S/C22H23FN6OS/c1-15-5-3-4-6-19(15)29-14-17(12-24-9-10-31-21-13-25-28-26-21)22(27-29)16-7-8-20(30-2)18(23)11-16/h3-8,11,13-14,24H,9-10,12H2,1-2H3,(H,25,26,28)
• InChIKey: QTMZQHNSXVDBJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]amine
• IUPAC传统名: {[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]amine
• 别名: N-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-(1H-1,2,3-triazol-5-ylthio)ethanamine

理论计算性质

JChem

• Acid pKa: 7.373964
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3539875
• LogD (pH = 7.4): 2.618122
• Log P: 2.805262
• 摩尔折射率: 122.5015 cm^3
• 极化性: 47.91335 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: 4.17
• LOG S: -5.49
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 8