1-ethyl-4-(3,4,5-trimethoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 325371
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c12c(NC(=O)CC1c1cc(c(c(c1)OC)OC)OC)n(nc2)CC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1CC(=O)Nc2c1cnn2CC
• InChI: InChI=1S/C17H21N3O4/c1-5-20-17-12(9-18-20)11(8-15(21)19-17)10-6-13(22-2)16(24-4)14(7-10)23-3/h6-7,9,11H,5,8H2,1-4H3,(H,19,21)
• InChIKey: QUKALXOTYJNMNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-(3,4,5-trimethoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 1-ethyl-4-(3,4,5-trimethoxyphenyl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 1-ethyl-4-(3,4,5-trimethoxyphenyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.26437
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3383353
• LogD (pH = 7.4): 1.3383859
• Log P: 1.3383871
• 摩尔折射率: 101.1244 cm^3
• 极化性: 33.919373 Å^3
• 极化表面积: 74.61 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: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.45
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 5