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

• ChemBase编号: 462326
• 分子式: C18H18ClN5O
• 平均质量: 355.82142
• 单一同位素质量: 355.1199879
• SMILES: c12c(n(nc1c1ccccc1)C)NC(=O)CC2c1c(n(nc1C)C)Cl
• Canonical SMILES: O=C1CC(c2c(N1)n(C)nc2c1ccccc1)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C18H18ClN5O/c1-10-14(17(19)23(2)21-10)12-9-13(25)20-18-15(12)16(22-24(18)3)11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3,(H,20,25)
• InChIKey: XPXHGDYQGJPWQK-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-methyl-3-phenyl-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-methyl-3-phenyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-1-methyl-3-phenyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.198222
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3656266
• LogD (pH = 7.4): 2.3659494
• Log P: 2.3659542
• 摩尔折射率: 120.0512 cm^3
• 极化性: 37.66269 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: 2.51
• LOG S: -3.94
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 2