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

• ChemBase编号: 409928
• 分子式: C17H17ClN6O
• 平均质量: 356.80948
• 单一同位素质量: 356.11523687
• SMILES: c12c(C(c3c(n(nc3C)C)Cl)CC(=O)N2)cnn1Cc1cnccc1
• Canonical SMILES: O=C1CC(c2c(N1)n(nc2)Cc1cccnc1)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C17H17ClN6O/c1-10-15(16(18)23(2)22-10)12-6-14(25)21-17-13(12)8-20-24(17)9-11-4-3-5-19-7-11/h3-5,7-8,12H,6,9H2,1-2H3,(H,21,25)
• InChIKey: LPOOTDNIIXFDHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.227338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7000136
• LogD (pH = 7.4): 0.83751833
• Log P: 0.83967924
• 摩尔折射率: 117.7427 cm^3
• 极化性: 35.46598 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.08
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 3