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

• ChemBase编号: 566812
• 分子式: C17H17FN4O
• 平均质量: 312.3414832
• 单一同位素质量: 312.1386394
• SMILES: n1c(C(=O)NC(Cc2[nH]nc(c2)C)C)ccc2c1c(F)ccc2
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C17H17FN4O/c1-10(8-13-9-11(2)21-22-13)19-17(23)15-7-6-12-4-3-5-14(18)16(12)20-15/h3-7,9-10H,8H2,1-2H3,(H,19,23)(H,21,22)
• InChIKey: OGXKGJFGSUQVFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.695739
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2890072
• LogD (pH = 7.4): 2.2903156
• Log P: 2.2903323
• 摩尔折射率: 85.852 cm^3
• 极化性: 33.1258 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.32
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4