N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-7-fluoro-2-methylquinoline-4-carboxamide

• ChemBase编号: 397641
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: n1(nc(cc1C)C)CC(NC(=O)c1c2c(nc(c1)C)cc(cc2)F)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C19H21FN4O/c1-11-8-17(16-6-5-15(20)9-18(16)21-11)19(25)22-13(3)10-24-14(4)7-12(2)23-24/h5-9,13H,10H2,1-4H3,(H,22,25)
• InChIKey: JHNCPJXELORNAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-7-fluoro-2-methylquinoline-4-carboxamide
• IUPAC传统名: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-7-fluoro-2-methylquinoline-4-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-7-fluoro-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.117499
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4521713
• LogD (pH = 7.4): 2.4563234
• Log P: 2.4563763
• 摩尔折射率: 105.9147 cm^3
• 极化性: 36.64181 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 3.12
• LOG S: -4.35
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4