6-fluoro-N,N-dimethyl-2-[1-(3-methylpyridin-4-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide

• ChemBase编号: 520243
• 分子式: C21H18FN5O
• 平均质量: 375.3989232
• 单一同位素质量: 375.14953844
• SMILES: n1(ncc(c1)c1nc2c(c(C(=O)N(C)C)c1)cc(cc2)F)c1c(cncc1)C
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)c1cnn(c1)c1ccncc1C)C(=O)N(C)C
• InChI: InChI=1S/C21H18FN5O/c1-13-10-23-7-6-20(13)27-12-14(11-24-27)19-9-17(21(28)26(2)3)16-8-15(22)4-5-18(16)25-19/h4-12H,1-3H3
• InChIKey: JNZLSECACUCYFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N,N-dimethyl-2-[1-(3-methylpyridin-4-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N,N-dimethyl-2-[1-(3-methylpyridin-4-yl)pyrazol-4-yl]quinoline-4-carboxamide
• 别名: 6-fluoro-N,N-dimethyl-2-[1-(3-methylpyridin-4-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0127878
• LogD (pH = 7.4): 2.4416428
• Log P: 2.986238
• 摩尔折射率: 105.0777 cm^3
• 极化性: 42.019875 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.53
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3