7-fluoro-3-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 661278
• 分子式: C19H17FN6O
• 平均质量: 364.3762832
• 单一同位素质量: 364.14478741
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2c(=O)[nH]c3c(c2)ccc(c3)F)ccn1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)c(c2)Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H17FN6O/c20-14-2-1-12-7-13(19(27)23-16(12)8-14)11-25-5-4-22-18(25)17-9-15-10-21-3-6-26(15)24-17/h1-2,4-5,7-9,21H,3,6,10-11H2,(H,23,27)
• InChIKey: LQHFXERBGWHDOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)methyl]-1H-quinolin-2-one
• 别名: 7-fluoro-3-{[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]methyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.063564
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.77788
• LogD (pH = 7.4): 1.0288166
• Log P: 1.5969582
• 摩尔折射率: 122.0651 cm^3
• 极化性: 37.395058 Å^3
• 极化表面积: 76.77 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: 4
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.37
• 极化表面积: 80.53 Å^2
• 可自由旋转的化学键: 3