N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-8-fluoro-N-methylquinoline-2-carboxamide

• ChemBase编号: 828598
• 分子式: C17H17FN4O
• 平均质量: 312.3414832
• 单一同位素质量: 312.1386394
• SMILES: n1c(C(=O)N(Cc2cn(nc2)CC)C)ccc2c1c(F)ccc2
• Canonical SMILES: CCn1ncc(c1)CN(C(=O)c1ccc2c(n1)c(F)ccc2)C
• InChI: InChI=1S/C17H17FN4O/c1-3-22-11-12(9-19-22)10-21(2)17(23)15-8-7-13-5-4-6-14(18)16(13)20-15/h4-9,11H,3,10H2,1-2H3
• InChIKey: MRXKXVTXHKQWKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-8-fluoro-N-methylquinoline-2-carboxamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-8-fluoro-N-methylquinoline-2-carboxamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-8-fluoro-N-methylquinoline-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.466511
• LogD (pH = 7.4): 2.4665854
• Log P: 2.4665864
• 摩尔折射率: 96.9601 cm^3
• 极化性: 33.122883 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: 1.89
• LOG S: -3.1
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4