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

• ChemBase编号: 834023
• 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)C1CCN(C(=O)c2cc(Oc3ncccn3)ccc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1cccc(c1)Oc1ncccn1
• InChI: InChI=1S/C20H22N6O3/c1-2-26-17(23-24-20(26)28)14-7-11-25(12-8-14)18(27)15-5-3-6-16(13-15)29-19-21-9-4-10-22-19/h3-6,9-10,13-14H,2,7-8,11-12H2,1H3,(H,24,28)
• InChIKey: BGKKCKVMQTZKNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8438778
• LogD (pH = 7.4): 1.8435712
• Log P: 1.843883
• 摩尔折射率: 106.33 cm^3
• 极化性: 39.947887 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: 0.79
• LOG S: -2.75
• 极化表面积: 106.0 Å^2
• 可自由旋转的化学键: 5