N-ethyl-N-methyl-2-[1-(3-methylpyridin-4-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide

• ChemBase编号: 342290
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: n1(ncc(c1)c1nc2c(c(C(=O)N(CC)C)c1)cccc2)c1c(cncc1)C
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1cccc2)c1cnn(c1)c1ccncc1C)C
• InChI: InChI=1S/C22H21N5O/c1-4-26(3)22(28)18-11-20(25-19-8-6-5-7-17(18)19)16-13-24-27(14-16)21-9-10-23-12-15(21)2/h5-14H,4H2,1-3H3
• InChIKey: XYRXNTLKXYWESD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-2-[1-(3-methylpyridin-4-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-N-methyl-2-[1-(3-methylpyridin-4-yl)pyrazol-4-yl]quinoline-4-carboxamide
• 别名: N-ethyl-N-methyl-2-[1-(3-methyl-4-pyridinyl)-1H-pyrazol-4-yl]-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2268918
• LogD (pH = 7.4): 2.656214
• Log P: 3.200344
• 摩尔折射率: 109.6099 cm^3
• 极化性: 44.282272 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.81
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4