4-(3-chloro-5-fluoro-4-methoxyphenyl)-1-methyl-3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 723016
• 分子式: C17H19ClFN3O2
• 平均质量: 351.8030632
• 单一同位素质量: 351.11498276
• SMILES: c12c(n(nc1C(C)C)C)NC(=O)CC2c1cc(c(c(c1)Cl)OC)F
• Canonical SMILES: COc1c(F)cc(cc1Cl)C1CC(=O)Nc2c1c(nn2C)C(C)C
• InChI: InChI=1S/C17H19ClFN3O2/c1-8(2)15-14-10(7-13(23)20-17(14)22(3)21-15)9-5-11(18)16(24-4)12(19)6-9/h5-6,8,10H,7H2,1-4H3,(H,20,23)
• InChIKey: UOSJOYYIYWYZLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chloro-5-fluoro-4-methoxyphenyl)-1-methyl-3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(3-chloro-5-fluoro-4-methoxyphenyl)-3-isopropyl-1-methyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(3-chloro-5-fluoro-4-methoxyphenyl)-3-isopropyl-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.266566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4182634
• LogD (pH = 7.4): 3.4185562
• Log P: 3.4185607
• 摩尔折射率: 102.2635 cm^3
• 极化性: 34.08555 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: 3.11
• LOG S: -4.42
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3