3-[3-(1H-pyrazol-3-yl)piperidine-1-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one

• ChemBase编号: 856859
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(C(=O)N2CC(c3n[nH]cc3)CCC2)c(=O)[nH]c2c(c1)CCC2
• Canonical SMILES: O=C(c1cc2CCCc2[nH]c1=O)N1CCCC(C1)c1n[nH]cc1
• InChI: InChI=1S/C17H20N4O2/c22-16-13(9-11-3-1-5-14(11)19-16)17(23)21-8-2-4-12(10-21)15-6-7-18-20-15/h6-7,9,12H,1-5,8,10H2,(H,18,20)(H,19,22)
• InChIKey: GXPQGYTXGHQAOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1H-pyrazol-3-yl)piperidine-1-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• IUPAC传统名: 3-[3-(1H-pyrazol-3-yl)piperidine-1-carbonyl]-1H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• 别名: 3-{[3-(1H-pyrazol-3-yl)piperidin-1-yl]carbonyl}-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one

理论计算性质

JChem

• Acid pKa: 10.96317
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.60981953
• LogD (pH = 7.4): 0.6098025
• Log P: 0.60990876
• 摩尔折射率: 88.4792 cm^3
• 极化性: 32.683403 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.24
• LOG S: -2.99
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 2