4-(2-fluoro-5-methoxyphenyl)-3-propyl-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 555193
• 分子式: C16H18FN3O2
• 平均质量: 303.3314232
• 单一同位素质量: 303.13830505
• SMILES: c12c(C(c3c(ccc(c3)OC)F)CC(=O)N1)c([nH]n2)CCC
• Canonical SMILES: CCCc1[nH]nc2c1C(CC(=O)N2)c1cc(OC)ccc1F
• InChI: InChI=1S/C16H18FN3O2/c1-3-4-13-15-11(8-14(21)18-16(15)20-19-13)10-7-9(22-2)5-6-12(10)17/h5-7,11H,3-4,8H2,1-2H3,(H2,18,19,20,21)
• InChIKey: ZWEIROBIMBPBLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.511937
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9877315
• LogD (pH = 7.4): 2.987734
• Log P: 2.9877665
• 摩尔折射率: 83.7847 cm^3
• 极化性: 30.386438 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.26
• LOG S: -4.2
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4