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

• ChemBase编号: 738176
• 分子式: C15H13FN4O
• 平均质量: 284.2883232
• 单一同位素质量: 284.10733928
• SMILES: c1(C2c3c(NC(=O)C2)n[nH]c3)[nH]c2c(c1C)cc(cc2)F
• Canonical SMILES: O=C1Nc2n[nH]cc2C(C1)c1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C15H13FN4O/c1-7-9-4-8(16)2-3-12(9)18-14(7)10-5-13(21)19-15-11(10)6-17-20-15/h2-4,6,10,18H,5H2,1H3,(H2,17,19,20,21)
• InChIKey: CSUVZJFEECDECJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.505058
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.4330025
• LogD (pH = 7.4): 2.4329836
• Log P: 2.433016
• 摩尔折射率: 79.129 cm^3
• 极化性: 29.345436 Å^3
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.48
• LOG S: -3.4
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 1