3-cyclobutyl-4-[4-(dimethylamino)phenyl]-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 769409
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c12c(n[nH]c1C1CCC1)NC(=O)CC2c1ccc(N(C)C)cc1
• Canonical SMILES: O=C1Nc2n[nH]c(c2C(C1)c1ccc(cc1)N(C)C)C1CCC1
• InChI: InChI=1S/C18H22N4O/c1-22(2)13-8-6-11(7-9-13)14-10-15(23)19-18-16(14)17(20-21-18)12-4-3-5-12/h6-9,12,14H,3-5,10H2,1-2H3,(H2,19,20,21,23)
• InChIKey: CAMASBKNJFICPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclobutyl-4-[4-(dimethylamino)phenyl]-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-cyclobutyl-4-[4-(dimethylamino)phenyl]-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-cyclobutyl-4-[4-(dimethylamino)phenyl]-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.508824
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9175997
• LogD (pH = 7.4): 3.0106685
• Log P: 3.0120265
• 摩尔折射率: 94.2031 cm^3
• 极化性: 34.099007 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.17
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3