N-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-2-{1H-pyrazolo[3,4-b]pyridin-1-yl}acetamide

• ChemBase编号: 689812
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c1(c2c(nn1C)CCC2)NC(=O)Cn1ncc2c1nccc2
• Canonical SMILES: O=C(Nc1n(C)nc2c1CCC2)Cn1ncc2c1nccc2
• InChI: InChI=1S/C15H16N6O/c1-20-15(11-5-2-6-12(11)19-20)18-13(22)9-21-14-10(8-17-21)4-3-7-16-14/h3-4,7-8H,2,5-6,9H2,1H3,(H,18,22)
• InChIKey: UKIMKQPMTAMODH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-2-{1H-pyrazolo[3,4-b]pyridin-1-yl}acetamide
• IUPAC传统名: N-{2-methyl-4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-2-{pyrazolo[3,4-b]pyridin-1-yl}acetamide
• 别名: N-(2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-2-(1H-pyrazolo[3,4-b]pyridin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.515089
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8803859
• LogD (pH = 7.4): 0.8808055
• Log P: 0.88081115
• 摩尔折射率: 104.0608 cm^3
• 极化性: 30.780264 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 0.92
• LOG S: -2.15
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 3