2-oxo-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 690920
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)NCc1c2n(nc1)cccn2
• Canonical SMILES: O=C(c1cc2CCCc2[nH]c1=O)NCc1cnn2c1nccc2
• InChI: InChI=1S/C16H15N5O2/c22-15(12-7-10-3-1-4-13(10)20-16(12)23)18-8-11-9-19-21-6-2-5-17-14(11)21/h2,5-7,9H,1,3-4,8H2,(H,18,22)(H,20,23)
• InChIKey: RYZZOUVFXMXKLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-oxo-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-oxo-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2,5,6,7-tetrahydro-1H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.964131
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.070751265
• LogD (pH = 7.4): -0.07083635
• Log P: -0.07073116
• 摩尔折射率: 95.9896 cm^3
• 极化性: 31.310602 Å^3
• 极化表面积: 88.39 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: -0.71
• LOG S: -2.16
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 3