1-(2-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one

• ChemBase编号: 430220
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c12c([nH]nc2CC)CCN(C1)C(=O)CN1C(=O)CC(C1)c1ccccc1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C20H24N4O2/c1-2-17-16-12-23(9-8-18(16)22-21-17)20(26)13-24-11-15(10-19(24)25)14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3,(H,21,22)
• InChIKey: FNOAINWXDBXNEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.468923
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8523647
• LogD (pH = 7.4): 0.8529798
• Log P: 0.8529877
• 摩尔折射率: 100.2373 cm^3
• 极化性: 37.86563 Å^3
• 极化表面积: 69.3 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: 1.31
• LOG S: -2.89
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4