4-ethyl-3-{1-[3-(pyrimidin-2-yloxy)benzoyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 584205
• 分子式: C20H22N6O3
• 平均质量: 394.42708
• 单一同位素质量: 394.17533859
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)c2cc(Oc3ncccn3)ccc2)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)c1cccc(c1)Oc1ncccn1
• InChI: InChI=1S/C20H22N6O3/c1-2-26-17(23-24-20(26)28)15-7-4-11-25(13-15)18(27)14-6-3-8-16(12-14)29-19-21-9-5-10-22-19/h3,5-6,8-10,12,15H,2,4,7,11,13H2,1H3,(H,24,28)
• InChIKey: ZHKFPYCPTAIELB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[3-(pyrimidin-2-yloxy)benzoyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[3-(pyrimidin-2-yloxy)benzoyl]piperidin-3-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[3-(pyrimidin-2-yloxy)benzoyl]piperidin-3-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.133055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9997798
• LogD (pH = 7.4): 1.9990486
• Log P: 1.9997905
• 摩尔折射率: 106.176 cm^3
• 极化性: 39.94788 Å^3
• 极化表面积: 100.02 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: 6
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.93
• 极化表面积: 106.0 Å^2
• 可自由旋转的化学键: 5