3-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-4-phenylpyrrolidin-2-one

• ChemBase编号: 536365
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c12CN(C(=O)C3C(=O)NCC3c3ccccc3)CCc1[nH]nc2CC
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)C1C(=O)NCC1c1ccccc1
• InChI: InChI=1S/C19H22N4O2/c1-2-15-14-11-23(9-8-16(14)22-21-15)19(25)17-13(10-20-18(17)24)12-6-4-3-5-7-12/h3-7,13,17H,2,8-11H2,1H3,(H,20,24)(H,21,22)
• InChIKey: KPKCHCHHMFWRKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.65473
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8853842
• LogD (pH = 7.4): 0.88599694
• Log P: 0.8860072
• 摩尔折射率: 95.5477 cm^3
• 极化性: 36.026886 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.13
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3