3-[({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 374167
• 分子式: C22H23FN6O2
• 平均质量: 422.4554232
• 单一同位素质量: 422.18665223
• SMILES: n1(nc(c(c1)CN(Cc1[nH]c(=O)[nH]n1)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN(Cc1n[nH]c(=O)[nH]1)C)c1ccccc1C
• InChI: InChI=1S/C22H23FN6O2/c1-14-6-4-5-7-18(14)29-12-16(11-28(2)13-20-24-22(30)26-25-20)21(27-29)15-8-9-19(31-3)17(23)10-15/h4-10,12H,11,13H2,1-3H3,(H2,24,25,26,30)
• InChIKey: QQTGCBKCSQHRJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}(methyl)amino)methyl]-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{[{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.190475
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.845197
• LogD (pH = 7.4): 3.5748389
• Log P: 3.568823
• 摩尔折射率: 116.0539 cm^3
• 极化性: 45.356823 Å^3
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.33
• LOG S: -4.22
• 极化表面积: 91.83 Å^2
• 可自由旋转的化学键: 6