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

• ChemBase编号: 466535
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: c12c(n(nc1C(C)C)C)NC(=O)CC2c1[nH]c2c(c1C)cc(cc2)F
• Canonical SMILES: O=C1CC(c2[nH]c3c(c2C)cc(cc3)F)c2c(N1)n(C)nc2C(C)C
• InChI: InChI=1S/C19H21FN4O/c1-9(2)17-16-13(8-15(25)22-19(16)24(4)23-17)18-10(3)12-7-11(20)5-6-14(12)21-18/h5-7,9,13,21H,8H2,1-4H3,(H,22,25)
• InChIKey: XLAMYRSZQXNARF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-fluoro-3-methyl-1H-indol-2-yl)-1-methyl-3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(5-fluoro-3-methyl-1H-indol-2-yl)-3-isopropyl-1-methyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(5-fluoro-3-methyl-1H-indol-2-yl)-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: 13.25542
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4261255
• LogD (pH = 7.4): 3.4264138
• Log P: 3.426418
• 摩尔折射率: 107.0777 cm^3
• 极化性: 36.540756 Å^3
• 极化表面积: 62.71 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: 2
• Log P: 3.32
• LOG S: -4.52
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 2