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

• ChemBase编号: 383521
• 分子式: C20H19FN6O2
• 平均质量: 394.4022632
• 单一同位素质量: 394.1553521
• SMILES: n1(nc(c(c1)CNCc1[nH]c(=O)[nH]n1)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CNCc1n[nH]c(=O)[nH]1)c1ccccc1F
• InChI: InChI=1S/C20H19FN6O2/c1-29-15-8-6-13(7-9-15)19-14(10-22-11-18-23-20(28)25-24-18)12-27(26-19)17-5-3-2-4-16(17)21/h2-9,12,22H,10-11H2,1H3,(H2,23,24,25,28)
• InChIKey: JXQGCZMFNPHQRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.2629175
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2041456
• LogD (pH = 7.4): 2.5199792
• Log P: 2.5030408
• 摩尔折射率: 105.718 cm^3
• 极化性: 41.758545 Å^3
• 极化表面积: 92.57 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: 3
• Log P: 2.03
• LOG S: -4.12
• 极化表面积: 100.62 Å^2
• 可自由旋转的化学键: 6