3-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 826164
• 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(c2cc(ncn2)CC)CC1)c1ccccc1
• Canonical SMILES: CCc1ncnc(c1)N1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C20H24N6O/c1-3-16-13-18(22-14-21-16)25-11-9-15(10-12-25)19-23-24(2)20(27)26(19)17-7-5-4-6-8-17/h4-8,13-15H,3,9-12H2,1-2H3
• InChIKey: RGGGXRNYWBXFSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
• 别名: 5-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-2-methyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.96063
• LogD (pH = 7.4): 3.4154487
• Log P: 3.4260514
• 摩尔折射率: 105.1576 cm^3
• 极化性: 39.20682 Å^3
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.72
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4