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

• ChemBase编号: 845528
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c12c(n[nH]c1C1CCC1)NC(=O)CC2c1c(cc(n2nccc2)cc1)C
• Canonical SMILES: O=C1Nc2n[nH]c(c2C(C1)c1ccc(cc1C)n1cccn1)C1CCC1
• InChI: InChI=1S/C20H21N5O/c1-12-10-14(25-9-3-8-21-25)6-7-15(12)16-11-17(26)22-20-18(16)19(23-24-20)13-4-2-5-13/h3,6-10,13,16H,2,4-5,11H2,1H3,(H2,22,23,24,26)
• InChIKey: JNEOVTPWLLXOHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 3.51
• LOG S: -4.73

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.508796
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5031354
• LogD (pH = 7.4): 3.5031893
• Log P: 3.5032227
• 摩尔折射率: 103.1774 cm^3
• 极化性: 38.116356 Å^3
• 极化表面积: 75.6 Å^2