8-fluoro-4-oxo-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 752880
• 分子式: C18H18FN5O2
• 平均质量: 355.3662232
• 单一同位素质量: 355.14445306
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(c1c[nH]c2c(c1=O)cccc2F)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H18FN5O2/c19-15-4-1-3-13-16(15)21-10-14(17(13)25)18(26)22-8-11-7-12-9-20-5-2-6-24(12)23-11/h1,3-4,7,10,20H,2,5-6,8-9H2,(H,21,25)(H,22,26)
• InChIKey: QPXNQPOMKNXEDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-4-oxo-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 8-fluoro-4-oxo-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1H-quinoline-3-carboxamide
• 别名: 8-fluoro-4-oxo-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• 极化性: 35.16385 Å^3
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 7.1101904
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9439497
• LogD (pH = 7.4): -0.6226197
• Log P: -0.5169233
• 摩尔折射率: 107.044 cm^3

Provided by Chembridge

• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 3
• Log P: 0.91
• LOG S: -2.57