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

• ChemBase编号: 572633
• 分子式: C18H18FN5O2
• 平均质量: 355.3662232
• 单一同位素质量: 355.14445306
• SMILES: c1(c2c([nH]c(=O)c1)ccc(c2)F)C(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H18FN5O2/c19-11-2-3-16-14(6-11)15(8-17(25)22-16)18(26)21-9-12-7-13-10-20-4-1-5-24(13)23-12/h2-3,6-8,20H,1,4-5,9-10H2,(H,21,26)(H,22,25)
• InChIKey: GDEXQUPXQPVRMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.459819
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.6373062
• LogD (pH = 7.4): -1.008807
• Log P: 0.24825475
• 摩尔折射率: 107.2294 cm^3
• 极化性: 35.233772 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.01
• LOG S: -3.09
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 3