4-(5-tert-butyl-1H-pyrazol-3-yl)-7-(2-oxoimidazolidin-1-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 460530
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(n[nH]c(c1)C(C)(C)C)C1c2c(NC(=O)C1)cc(N1C(=O)NCC1)cc2
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1n[nH]c(c1)C(C)(C)C)N1CCNC1=O
• InChI: InChI=1S/C19H23N5O2/c1-19(2,3)16-10-15(22-23-16)13-9-17(25)21-14-8-11(4-5-12(13)14)24-7-6-20-18(24)26/h4-5,8,10,13H,6-7,9H2,1-3H3,(H,20,26)(H,21,25)(H,22,23)
• InChIKey: KGRVAMCTGYPEMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.37093
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6567979
• LogD (pH = 7.4): 1.6569462
• Log P: 1.6569484
• 摩尔折射率: 100.2457 cm^3
• 极化性: 37.147144 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: 0.86
• LOG S: -2.51
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 3