4-{2-ethyl-3-methyl-6-oxo-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}-2,6-dimethylphenyl acetate

• ChemBase编号: 726489
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c12c(nn(c2C)CC)NC(=O)CC1c1cc(c(c(c1)C)OC(=O)C)C
• Canonical SMILES: CCn1nc2c(c1C)C(CC(=O)N2)c1cc(C)c(c(c1)C)OC(=O)C
• InChI: InChI=1S/C19H23N3O3/c1-6-22-12(4)17-15(9-16(24)20-19(17)21-22)14-7-10(2)18(11(3)8-14)25-13(5)23/h7-8,15H,6,9H2,1-5H3,(H,20,21,24)
• InChIKey: BJSGIZLWOCNVGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-ethyl-3-methyl-6-oxo-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}-2,6-dimethylphenyl acetate
• IUPAC传统名: 4-{2-ethyl-3-methyl-6-oxo-4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl}-2,6-dimethylphenyl acetate
• 别名: 4-(2-ethyl-3-methyl-6-oxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridin-4-yl)-2,6-dimethylphenyl acetate

理论计算性质

JChem

• Acid pKa: 11.504986
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1502047
• LogD (pH = 7.4): 3.1502
• Log P: 3.1502326
• 摩尔折射率: 109.1595 cm^3
• 极化性: 36.05648 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.69
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4