4-[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]-3-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 664233
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c12c(C(c3cc(c(OC(C)C)cc3)CO)CC(=O)N1)c(n[nH]2)C
• Canonical SMILES: OCc1cc(ccc1OC(C)C)C1CC(=O)Nc2c1c(C)n[nH]2
• InChI: InChI=1S/C17H21N3O3/c1-9(2)23-14-5-4-11(6-12(14)8-21)13-7-15(22)18-17-16(13)10(3)19-20-17/h4-6,9,13,21H,7-8H2,1-3H3,(H2,18,19,20,22)
• InChIKey: LTUXNISVIFPSND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]-3-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-[3-(hydroxymethyl)-4-isopropoxyphenyl]-3-methyl-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-[3-(hydroxymethyl)-4-isopropoxyphenyl]-3-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.976524
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3099849
• LogD (pH = 7.4): 1.3106295
• Log P: 1.310649
• 摩尔折射率: 88.8082 cm^3
• 极化性: 33.153175 Å^3
• 极化表面积: 87.24 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: 4
• 质子供体: 3
• Log P: 1.32
• LOG S: -2.63
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 4