N-(1-methyl-4-phenyl-1H-pyrazol-5-yl)-2-{1H-pyrazolo[3,4-b]pyridin-1-yl}acetamide

• ChemBase编号: 723698
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: c1(c(cnn1C)c1ccccc1)NC(=O)Cn1ncc2c1nccc2
• Canonical SMILES: O=C(Cn1ncc2c1nccc2)Nc1n(C)ncc1c1ccccc1
• InChI: InChI=1S/C18H16N6O/c1-23-18(15(11-20-23)13-6-3-2-4-7-13)22-16(25)12-24-17-14(10-21-24)8-5-9-19-17/h2-11H,12H2,1H3,(H,22,25)
• InChIKey: MSXFMUPQHYUFSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-4-phenyl-1H-pyrazol-5-yl)-2-{1H-pyrazolo[3,4-b]pyridin-1-yl}acetamide
• IUPAC传统名: N-(2-methyl-4-phenylpyrazol-3-yl)-2-{pyrazolo[3,4-b]pyridin-1-yl}acetamide
• 别名: N-(1-methyl-4-phenyl-1H-pyrazol-5-yl)-2-(1H-pyrazolo[3,4-b]pyridin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.899974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6463856
• LogD (pH = 7.4): 1.6464331
• Log P: 1.646435
• 摩尔折射率: 116.7396 cm^3
• 极化性: 37.08402 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.35
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4