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

• ChemBase编号: 744632
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2c(c(ncn2)C)C)CC1)c1ccccc1
• Canonical SMILES: Cc1ncnc(c1C)N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C19H22N6O/c1-13-14(2)20-12-21-17(13)24-10-8-15(9-11-24)18-22-23-19(26)25(18)16-6-4-3-5-7-16/h3-7,12,15H,8-11H2,1-2H3,(H,23,26)
• InChIKey: BBQFPDXLEMXBRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.632381
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.539795
• LogD (pH = 7.4): 3.001933
• Log P: 3.015261
• 摩尔折射率: 100.6752 cm^3
• 极化性: 37.293175 Å^3
• 极化表面积: 73.72 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: 1
• Log P: 1.18
• LOG S: -2.76
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3