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

• ChemBase编号: 745759
• 分子式: C17H21N7O3
• 平均质量: 371.39374
• 单一同位素质量: 371.17058757
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2nc3c(c(=O)[nH][nH]3)c(c2)C)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1cc(C)c2c(n1)[nH][nH]c2=O
• InChI: InChI=1S/C17H21N7O3/c1-3-24-14(20-22-17(24)27)10-4-6-23(7-5-10)16(26)11-8-9(2)12-13(18-11)19-21-15(12)25/h8,10H,3-7H2,1-2H3,(H,22,27)(H2,18,19,21,25)
• InChIKey: HLLZTFRPTCDADF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.085016
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.4938415
• LogD (pH = 7.4): 1.4860858
• Log P: 1.4939746
• 摩尔折射率: 99.0057 cm^3
• 极化性: 35.618618 Å^3
• 极化表面积: 119.03 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: 5
• 质子供体: 3
• Log P: -0.07
• LOG S: -3.16
• 极化表面积: 132.53 Å^2
• 可自由旋转的化学键: 3