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

• ChemBase编号: 514121
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: c12c(NC(=O)CC1c1c(n3nccc3)ccc(c1)OC)n[nH]c2
• Canonical SMILES: COc1ccc(c(c1)C1CC(=O)Nc2c1c[nH]n2)n1cccn1
• InChI: InChI=1S/C16H15N5O2/c1-23-10-3-4-14(21-6-2-5-18-21)12(7-10)11-8-15(22)19-16-13(11)9-17-20-16/h2-7,9,11H,8H2,1H3,(H2,17,19,20,22)
• InChIKey: BCRMQXSKKMVPQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-[5-methoxy-2-(pyrazol-1-yl)phenyl]-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-[5-methoxy-2-(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: 11.509221
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.76416
• LogD (pH = 7.4): 1.7641977
• Log P: 1.7642307
• 摩尔折射率: 87.6553 cm^3
• 极化性: 32.32017 Å^3
• 极化表面积: 84.83 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: 2
• Log P: 2.03
• LOG S: -3.19
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 3