4-(1H-imidazol-2-yl)-3-methyl-2-propyl-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 692429
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: c12c(nn(c1C)CCC)NC(=O)CC2c1ncc[nH]1
• Canonical SMILES: CCCn1nc2c(c1C)C(CC(=O)N2)c1ncc[nH]1
• InChI: InChI=1S/C13H17N5O/c1-3-6-18-8(2)11-9(12-14-4-5-15-12)7-10(19)16-13(11)17-18/h4-5,9H,3,6-7H2,1-2H3,(H,14,15)(H,16,17,19)
• InChIKey: OQMJXRLLTSAOSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-2-yl)-3-methyl-2-propyl-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(1H-imidazol-2-yl)-3-methyl-2-propyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(1H-imidazol-2-yl)-3-methyl-2-propyl-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.472979
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.32912847
• LogD (pH = 7.4): 1.0066135
• Log P: 1.0417589
• 摩尔折射率: 84.8748 cm^3
• 极化性: 26.767506 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 0.3
• LOG S: -2.66
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3