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

• ChemBase编号: 348160
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1(c(nn(c1=O)C)C1CCN(Cc2cn(nc2)C=C)CC1)c1ccccc1
• Canonical SMILES: C=Cn1ncc(c1)CN1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C20H24N6O/c1-3-25-15-16(13-21-25)14-24-11-9-17(10-12-24)19-22-23(2)20(27)26(19)18-7-5-4-6-8-18/h3-8,13,15,17H,1,9-12,14H2,2H3
• InChIKey: XCUGGZCOYMUASS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-ethenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[(1-ethenylpyrazol-4-yl)methyl]piperidin-4-yl}-2-methyl-4-phenyl-1,2,4-triazol-3-one
• 别名: 2-methyl-4-phenyl-5-{1-[(1-vinyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.010369552
• LogD (pH = 7.4): 1.7838981
• Log P: 2.6890855
• 摩尔折射率: 115.6711 cm^3
• 极化性: 39.940136 Å^3
• 极化表面积: 56.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.29
• 极化表面积: 60.88 Å^2
• 可自由旋转的化学键: 5