3-[3-(2-cyclopentylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 677956
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(C(=O)N2Cc3c([nH]nc3CCC3CCCC3)CC2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)N1CCc2c(C1)c(CCC1CCCC1)n[nH]2
• InChI: InChI=1S/C23H30N4O2/c28-22-17(13-16-7-3-4-8-19(16)24-22)23(29)27-12-11-21-18(14-27)20(25-26-21)10-9-15-5-1-2-6-15/h13,15H,1-12,14H2,(H,24,28)(H,25,26)
• InChIKey: ALUYDYGEPZQJBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-cyclopentylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-[3-(2-cyclopentylethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-{[3-(2-cyclopentylethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-5,6,7,8-tetrahydro-2(1H)-quinolinone

理论计算性质

JChem

• 极化性: 42.905155 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.963235
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3860476
• LogD (pH = 7.4): 2.3865201
• Log P: 2.3866327
• 摩尔折射率: 115.1254 cm^3

Provided by Chembridge

• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.8