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

• ChemBase编号: 444283
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)c(=O)[nH]c2c(c1)CCC2
• Canonical SMILES: O=C(c1cc2CCCc2[nH]c1=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C19H24N4O2/c24-18-16(13-14-5-3-7-17(14)21-18)19(25)23-11-2-1-6-15(23)8-12-22-10-4-9-20-22/h4,9-10,13,15H,1-3,5-8,11-12H2,(H,21,24)
• InChIKey: OIFITAYWCSQVSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.963281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9482801
• LogD (pH = 7.4): 0.948312
• Log P: 0.94841886
• 摩尔折射率: 108.2281 cm^3
• 极化性: 36.358936 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.35
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4