4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 755152
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c12c(NC(=O)CC1c1cc(n3nc(cc3C)C)ccc1)n[nH]c2
• Canonical SMILES: O=C1Nc2n[nH]cc2C(C1)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C17H17N5O/c1-10-6-11(2)22(21-10)13-5-3-4-12(7-13)14-8-16(23)19-17-15(14)9-18-20-17/h3-7,9,14H,8H2,1-2H3,(H2,18,19,20,23)
• InChIKey: LUAUEZHCBVQGEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.509425
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2515056
• LogD (pH = 7.4): 2.2527847
• Log P: 2.2528334
• 摩尔折射率: 90.9333 cm^3
• 极化性: 33.31886 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.43
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2