4-[3,5-dichloro-4-(propan-2-yloxy)phenyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 720284
• 分子式: C16H17Cl2N3O2
• 平均质量: 354.23108
• 单一同位素质量: 353.06978216
• SMILES: c12c(NC(=O)CC1c1cc(c(c(c1)Cl)OC(C)C)Cl)n(nc2)C
• Canonical SMILES: O=C1CC(c2cc(Cl)c(c(c2)Cl)OC(C)C)c2c(N1)n(C)nc2
• InChI: InChI=1S/C16H17Cl2N3O2/c1-8(2)23-15-12(17)4-9(5-13(15)18)10-6-14(22)20-16-11(10)7-19-21(16)3/h4-5,7-8,10H,6H2,1-3H3,(H,20,22)
• InChIKey: PGYQZTMXCYFHJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.287509
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2783387
• LogD (pH = 7.4): 3.2783928
• Log P: 3.278394
• 摩尔折射率: 102.2264 cm^3
• 极化性: 34.535152 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.59
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3