4-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 442309
• 分子式: C17H24ClN5O
• 平均质量: 349.85836
• 单一同位素质量: 349.16693809
• SMILES: c1(c(n(nc1CC)C)Cl)C1c2c(NC(=O)C1)n(nc2)CCC(C)C
• Canonical SMILES: CCc1nn(c(c1C1CC(=O)Nc2c1cnn2CCC(C)C)Cl)C
• InChI: InChI=1S/C17H24ClN5O/c1-5-13-15(16(18)22(4)21-13)11-8-14(24)20-17-12(11)9-19-23(17)7-6-10(2)3/h9-11H,5-8H2,1-4H3,(H,20,24)
• InChIKey: IMPQGFGBVLSRJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.261244
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6440706
• LogD (pH = 7.4): 2.6443286
• Log P: 2.6443324
• 摩尔折射率: 118.3361 cm^3
• 极化性: 35.960667 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.25
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5