4-{3-[3-(1H-imidazol-1-yl)propoxy]phenyl}-1,3-dimethyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 542689
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12c(c(nn1C)C)C(c1cc(OCCCn3cncc3)ccc1)CC(=O)N2
• Canonical SMILES: O=C1CC(c2cccc(c2)OCCCn2cncc2)c2c(N1)n(C)nc2C
• InChI: InChI=1S/C20H23N5O2/c1-14-19-17(12-18(26)22-20(19)24(2)23-14)15-5-3-6-16(11-15)27-10-4-8-25-9-7-21-13-25/h3,5-7,9,11,13,17H,4,8,10,12H2,1-2H3,(H,22,26)
• InChIKey: PZPDUWZAINOYPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.277082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.86188906
• LogD (pH = 7.4): 1.326543
• Log P: 1.3951786
• 摩尔折射率: 114.8468 cm^3
• 极化性: 38.781174 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -4.57
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 6