4-[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]-3-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 518301
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c12c(C(c3c(n[nH]c3)c3ccc(cc3)OC)CC(=O)N1)c(n[nH]2)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1C1CC(=O)Nc2c1c(C)n[nH]2
• InChI: InChI=1S/C17H17N5O2/c1-9-15-12(7-14(23)19-17(15)22-20-9)13-8-18-21-16(13)10-3-5-11(24-2)6-4-10/h3-6,8,12H,7H2,1-2H3,(H,18,21)(H2,19,20,22,23)
• InChIKey: RVRHQIKFEFPLTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.97503
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6410702
• LogD (pH = 7.4): 1.641854
• Log P: 1.6418755
• 摩尔折射率: 91.2765 cm^3
• 极化性: 34.75004 Å^3
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.7
• LOG S: -3.01
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 3