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

• ChemBase编号: 587672
• 分子式: C17H24N6O4
• 平均质量: 376.41026
• 单一同位素质量: 376.18590328
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)c2nc(nc(c2)OC)OC)CC1)CC
• Canonical SMILES: COc1nc(OC)nc(c1)C(=O)N1CCC(CC1)Cc1n[nH]c(=O)n1CC
• InChI: InChI=1S/C17H24N6O4/c1-4-23-13(20-21-17(23)25)9-11-5-7-22(8-6-11)15(24)12-10-14(26-2)19-16(18-12)27-3/h10-11H,4-9H2,1-3H3,(H,21,25)
• InChIKey: QVAINKHNYMGESZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.517706
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1971588
• LogD (pH = 7.4): 1.1968565
• Log P: 1.1971626
• 摩尔折射率: 97.5322 cm^3
• 极化性: 36.59912 Å^3
• 极化表面积: 109.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.19
• 极化表面积: 115.23 Å^2
• 可自由旋转的化学键: 6