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

• ChemBase编号: 419797
• 分子式: C17H23ClN6O
• 平均质量: 362.85712
• 单一同位素质量: 362.16218707
• SMILES: c12c(C(c3c(n(nc3C)C)Cl)CC(=O)N2)cnn1C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1ncc2c1NC(=O)CC2c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C17H23ClN6O/c1-10-15(16(18)23(3)21-10)12-8-14(25)20-17-13(12)9-19-24(17)11-4-6-22(2)7-5-11/h9,11-12H,4-8H2,1-3H3,(H,20,25)
• InChIKey: AHUCVAQLGQETNM-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-(1-methylpiperidin-4-yl)-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-(1-methylpiperidin-4-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-1-(1-methylpiperidin-4-yl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.235981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.652004
• LogD (pH = 7.4): -0.94065535
• Log P: 0.35968468
• 摩尔折射率: 120.7381 cm^3
• 极化性: 36.77319 Å^3
• 极化表面积: 67.98 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: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.24
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 2