4-methyl-7-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 356399
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(c2n(c3cc4[nH]c(=O)cc(c4cc3)C)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: O=c1cc(C)c2c([nH]1)cc(cc2)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H18N6O/c1-12-8-18(26)22-16-9-13(2-3-15(12)16)24-6-5-21-19(24)17-10-14-11-20-4-7-25(14)23-17/h2-3,5-6,8-10,20H,4,7,11H2,1H3,(H,22,26)
• InChIKey: KLWRUDXJNDPCEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-7-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-methyl-7-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)-1H-quinolin-2-one
• 别名: 4-methyl-7-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.662889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.52740663
• LogD (pH = 7.4): 1.238085
• Log P: 1.8050071
• 摩尔折射率: 132.2991 cm^3
• 极化性: 38.403435 Å^3
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.54
• 极化表面积: 80.53 Å^2
• 可自由旋转的化学键: 2