6-fluoro-2-oxo-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 499285
• 分子式: C17H14FN5O2
• 平均质量: 339.3237632
• 单一同位素质量: 339.11315293
• SMILES: c12n(ncc1CNC(=O)C1c3c(NC(=O)C1)ccc(c3)F)cccn2
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCc1cnn2c1nccc2)F
• InChI: InChI=1S/C17H14FN5O2/c18-11-2-3-14-12(6-11)13(7-15(24)22-14)17(25)20-8-10-9-21-23-5-1-4-19-16(10)23/h1-6,9,13H,7-8H2,(H,20,25)(H,22,24)
• InChIKey: ZZBBNDGCSFCGMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.685353
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.70298
• LogD (pH = 7.4): 0.7029982
• Log P: 0.7029987
• 摩尔折射率: 99.6893 cm^3
• 极化性: 32.608307 Å^3
• 极化表面积: 88.39 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: -0.06
• LOG S: -2.93
• 极化表面积: 88.39 Å^2
• 可自由旋转的化学键: 3