N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-7-fluoro-N,2-dimethylquinoline-4-carboxamide

• ChemBase编号: 356408
• 分子式: C18H19FN4O
• 平均质量: 326.3680632
• 单一同位素质量: 326.15428947
• SMILES: c1(C(=O)N(Cc2cn(nc2)CC)C)c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: CCn1ncc(c1)CN(C(=O)c1cc(C)nc2c1ccc(c2)F)C
• InChI: InChI=1S/C18H19FN4O/c1-4-23-11-13(9-20-23)10-22(3)18(24)16-7-12(2)21-17-8-14(19)5-6-15(16)17/h5-9,11H,4,10H2,1-3H3
• InChIKey: KMCHWSUPPTULJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-7-fluoro-N,2-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-7-fluoro-N,2-dimethylquinoline-4-carboxamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-7-fluoro-N,2-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2108867
• LogD (pH = 7.4): 2.2120907
• Log P: 2.2121062
• 摩尔折射率: 101.9236 cm^3
• 极化性: 34.87632 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 1.43
• LOG S: -2.8
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4