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

• ChemBase编号: 666062
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n1(c(nn(c1=O)C)C1CCN(C(=O)c2ncncc2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccncn1)N1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C19H20N6O2/c1-23-19(27)25(15-5-3-2-4-6-15)17(22-23)14-8-11-24(12-9-14)18(26)16-7-10-20-13-21-16/h2-7,10,13-14H,8-9,11-12H2,1H3
• InChIKey: XBWPUVVBNKZYLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-phenyl-3-[1-(pyrimidine-4-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-methyl-4-phenyl-5-[1-(pyrimidine-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
• 别名: 2-methyl-4-phenyl-5-[1-(pyrimidin-4-ylcarbonyl)piperidin-4-yl]-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): 1.5754848
• LogD (pH = 7.4): 1.5754867
• Log P: 1.5754868
• 摩尔折射率: 99.6969 cm^3
• 极化性: 37.33786 Å^3
• 极化表面积: 82.0 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: 5
• 质子供体: 0
• Log P: -0.98
• LOG S: -2.33
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 3