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

• ChemBase编号: 443667
• 分子式: C21H21FN6O2
• 平均质量: 408.4288432
• 单一同位素质量: 408.17100216
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN(Cc1[nH]c(=O)[nH]n1)C
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN(Cc1n[nH]c(=O)[nH]1)C)c1ccccc1
• InChI: InChI=1S/C21H21FN6O2/c1-27(13-19-23-21(29)25-24-19)11-14-12-28(15-6-4-3-5-7-15)26-20(14)17-9-8-16(30-2)10-18(17)22/h3-10,12H,11,13H2,1-2H3,(H2,23,24,25,29)
• InChIKey: PGSXWXBHBIRLFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[({[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}(methyl)amino)methyl]-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{[{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-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: 8.190297
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3365898
• LogD (pH = 7.4): 3.0618758
• Log P: 3.0563369
• 摩尔折射率: 111.0127 cm^3
• 极化性: 43.59924 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: 3.04
• LOG S: -4.01
• 极化表面积: 91.83 Å^2
• 可自由旋转的化学键: 6