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

• ChemBase编号: 394267
• 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)C1CN(c2nc(cc(n2)C)C)CCC1)c1ccccc1
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C20H24N6O/c1-14-12-15(2)22-19(21-14)25-11-7-8-16(13-25)18-23-24(3)20(27)26(18)17-9-5-4-6-10-17/h4-6,9-10,12,16H,7-8,11,13H2,1-3H3
• InChIKey: HFIADHFIJFQHAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
• 别名: 5-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-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): 2.98115
• LogD (pH = 7.4): 3.0954454
• Log P: 3.0971217
• 摩尔折射率: 104.6007 cm^3
• 极化性: 39.13445 Å^3
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.61
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3