7-(2-oxopyrrolidin-1-yl)-4-(1-phenyl-1H-pyrazol-5-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 627058
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(n(ncc1)c1ccccc1)C1c2c(NC(=O)C1)cc(N1C(=O)CCC1)cc2
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1ccnn1c1ccccc1)N1CCCC1=O
• InChI: InChI=1S/C22H20N4O2/c27-21-14-18(20-10-11-23-26(20)15-5-2-1-3-6-15)17-9-8-16(13-19(17)24-21)25-12-4-7-22(25)28/h1-3,5-6,8-11,13,18H,4,7,12,14H2,(H,24,27)
• InChIKey: MUSFCJRBIUZSNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-oxopyrrolidin-1-yl)-4-(1-phenyl-1H-pyrazol-5-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-(2-oxopyrrolidin-1-yl)-4-(2-phenylpyrazol-3-yl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-(2-oxopyrrolidin-1-yl)-4-(1-phenyl-1H-pyrazol-5-yl)-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.49807
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1940439
• LogD (pH = 7.4): 2.1940863
• Log P: 2.1940873
• 摩尔折射率: 108.0199 cm^3
• 极化性: 40.81739 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 2.87
• LOG S: -4.36
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3