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

• ChemBase编号: 626130
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(C2c3c(NC(=O)C2)cc(N2C(=O)NCC2)cc3)c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1c[nH]nc1c1ccccc1)N1CCNC1=O
• InChI: InChI=1S/C21H19N5O2/c27-19-11-16(17-12-23-25-20(17)13-4-2-1-3-5-13)15-7-6-14(10-18(15)24-19)26-9-8-22-21(26)28/h1-7,10,12,16H,8-9,11H2,(H,22,28)(H,23,25)(H,24,27)
• InChIKey: KPMQOQKKQJIWEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.462214
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0949595
• LogD (pH = 7.4): 2.0950818
• Log P: 2.0950837
• 摩尔折射率: 106.8644 cm^3
• 极化性: 40.78816 Å^3
• 极化表面积: 90.12 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: 3
• Log P: 1.29
• LOG S: -3.03
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 3