methyl 5-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 652012
• 分子式: C19H19FN4O3
• 平均质量: 370.3775632
• 单一同位素质量: 370.14411871
• SMILES: c1(nn2c(c1)CN(Cc1c(=O)[nH]c3c(c1)ccc(c3)F)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)Cc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C19H19FN4O3/c1-27-19(26)17-9-15-11-23(5-2-6-24(15)22-17)10-13-7-12-3-4-14(20)8-16(12)21-18(13)25/h3-4,7-9H,2,5-6,10-11H2,1H3,(H,21,25)
• InChIKey: KGBGTNKOIRXGHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.096746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.034476403
• LogD (pH = 7.4): 1.5100884
• Log P: 1.7134665
• 摩尔折射率: 111.2974 cm^3
• 极化性: 36.63582 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.08
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 4