4-(2-fluoro-4,5-dimethoxyphenyl)-1-(thiophen-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 748222
• 分子式: C19H18FN3O3S
• 平均质量: 387.4279232
• 单一同位素质量: 387.10529067
• SMILES: c12c(C(c3c(cc(c(c3)OC)OC)F)CC(=O)N2)cnn1Cc1sccc1
• Canonical SMILES: COc1cc(c(cc1OC)F)C1CC(=O)Nc2c1cnn2Cc1cccs1
• InChI: InChI=1S/C19H18FN3O3S/c1-25-16-6-13(15(20)8-17(16)26-2)12-7-18(24)22-19-14(12)9-21-23(19)10-11-4-3-5-27-11/h3-6,8-9,12H,7,10H2,1-2H3,(H,22,24)
• InChIKey: RZZUTNVRAUHEEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.222976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9192607
• LogD (pH = 7.4): 2.9193058
• Log P: 2.919307
• 摩尔折射率: 111.6315 cm^3
• 极化性: 37.52041 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5