8-fluoro-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}quinoline-2-carboxamide

• ChemBase编号: 441937
• 分子式: C16H15FN4O2
• 平均质量: 314.3143032
• 单一同位素质量: 314.11790396
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C16H15FN4O2/c1-23-9-12-7-11(20-21-12)8-18-16(22)14-6-5-10-3-2-4-13(17)15(10)19-14/h2-7H,8-9H2,1H3,(H,18,22)(H,20,21)
• InChIKey: PQMRAFJBGKMRTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}quinoline-2-carboxamide
• 别名: 8-fluoro-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-quinolinecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.49

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.778515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6396375
• LogD (pH = 7.4): 1.6396577
• Log P: 1.639676
• 摩尔折射率: 83.0212 cm^3
• 极化性: 32.071606 Å^3
• 极化表面积: 79.9 Å^2