3-[1-(2,6-dimethoxypyrimidine-4-carbonyl)piperidin-4-yl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 820783
• 分子式: C17H24N6O4
• 平均质量: 376.41026
• 单一同位素质量: 376.18590328
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)c2nc(nc(c2)OC)OC)CC1)C)CC
• Canonical SMILES: COc1nc(OC)nc(c1)C(=O)N1CCC(CC1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C17H24N6O4/c1-5-23-14(20-21(2)17(23)25)11-6-8-22(9-7-11)15(24)12-10-13(26-3)19-16(18-12)27-4/h10-11H,5-9H2,1-4H3
• InChIKey: CAOZTXLLRAPDOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,6-dimethoxypyrimidine-4-carbonyl)piperidin-4-yl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(2,6-dimethoxypyrimidine-4-carbonyl)piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-{1-[(2,6-dimethoxypyrimidin-4-yl)carbonyl]piperidin-4-yl}-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.2322372
• LogD (pH = 7.4): 1.2322372
• Log P: 1.2322372
• 摩尔折射率: 97.8538 cm^3
• 极化性: 36.59912 Å^3
• 极化表面积: 100.46 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: 7
• 质子供体: 0
• Log P: -0.14
• LOG S: -3.13
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 5