3-cyclopropyl-4-(2,3-dichlorophenyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 572186
• 分子式: C16H15Cl2N3O
• 平均质量: 336.2158
• 单一同位素质量: 335.05921748
• SMILES: c12c(n(nc1C1CC1)C)NC(=O)CC2c1c(c(Cl)ccc1)Cl
• Canonical SMILES: O=C1CC(c2cccc(c2Cl)Cl)c2c(N1)n(C)nc2C1CC1
• InChI: InChI=1S/C16H15Cl2N3O/c1-21-16-13(15(20-21)8-5-6-8)10(7-12(22)19-16)9-3-2-4-11(17)14(9)18/h2-4,8,10H,5-7H2,1H3,(H,19,22)
• InChIKey: NATKKJYLNLXCII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.264766
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.573585
• LogD (pH = 7.4): 3.573845
• Log P: 3.5738487
• 摩尔折射率: 98.5865 cm^3
• 极化性: 33.01727 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.36
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 2