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

• ChemBase编号: 739561
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c12CN(C(=O)c3cc(=O)c4c(o3)cccc4)CCc1[nH]nc2CCC1CCCC1
• Canonical SMILES: O=C(c1cc(=O)c2c(o1)cccc2)N1CCc2c(C1)c(CCC1CCCC1)n[nH]2
• InChI: InChI=1S/C23H25N3O3/c27-20-13-22(29-21-8-4-3-7-16(20)21)23(28)26-12-11-19-17(14-26)18(24-25-19)10-9-15-5-1-2-6-15/h3-4,7-8,13,15H,1-2,5-6,9-12,14H2,(H,24,25)
• InChIKey: DNQDJPHKZZSMOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.934475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1302521
• LogD (pH = 7.4): 3.1308281
• Log P: 3.1308358
• 摩尔折射率: 112.1753 cm^3
• 极化性: 41.93874 Å^3
• 极化表面积: 75.29 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: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.8
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 4