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

• ChemBase编号: 361282
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: c12c(C(c3n(cnc3)CC)CC(=O)N2)c(nn1C)C
• Canonical SMILES: CCn1cncc1C1CC(=O)Nc2c1c(C)nn2C
• InChI: InChI=1S/C13H17N5O/c1-4-18-7-14-6-10(18)9-5-11(19)15-13-12(9)8(2)16-17(13)3/h6-7,9H,4-5H2,1-3H3,(H,15,19)
• InChIKey: PJWBOMZMFLDDFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.265564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.59992754
• LogD (pH = 7.4): -0.1479173
• Log P: -0.10997545
• 摩尔折射率: 84.1323 cm^3
• 极化性: 26.687323 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.22
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 2