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

• ChemBase编号: 548830
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c12c(c(nn1c1ccc(cc1)OC)C)C(CC(=O)N2)CC
• Canonical SMILES: CCC1CC(=O)Nc2c1c(C)nn2c1ccc(cc1)OC
• InChI: InChI=1S/C16H19N3O2/c1-4-11-9-14(20)17-16-15(11)10(2)18-19(16)12-5-7-13(21-3)8-6-12/h5-8,11H,4,9H2,1-3H3,(H,17,20)
• InChIKey: LTQVCKMBVHEHAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.992819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3968127
• LogD (pH = 7.4): 2.3970115
• Log P: 2.397015
• 摩尔折射率: 82.0052 cm^3
• 极化性: 31.353481 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.76
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3