8-fluoro-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}quinoline-2-carboxamide

• ChemBase编号: 618706
• 分子式: C21H17FN4O
• 平均质量: 360.3842832
• 单一同位素质量: 360.1386394
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCc1c(Cn2nccc2)cccc1
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C21H17FN4O/c22-18-8-3-7-15-9-10-19(25-20(15)18)21(27)23-13-16-5-1-2-6-17(16)14-26-12-4-11-24-26/h1-12H,13-14H2,(H,23,27)
• InChIKey: KIVWSZXNYNSNAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}quinoline-2-carboxamide
• 别名: 8-fluoro-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.989385
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6104522
• LogD (pH = 7.4): 3.6105738
• Log P: 3.6105754
• 摩尔折射率: 111.9274 cm^3
• 极化性: 39.028675 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.44
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5