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

• ChemBase编号: 498122
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(cn(nc1)C1CCN(CC1)C)c1nc2c(c(C(=O)N(CC)C)c1)cccc2
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1cccc2)c1cnn(c1)C1CCN(CC1)C)C
• InChI: InChI=1S/C22H27N5O/c1-4-26(3)22(28)19-13-21(24-20-8-6-5-7-18(19)20)16-14-23-27(15-16)17-9-11-25(2)12-10-17/h5-8,13-15,17H,4,9-12H2,1-3H3
• InChIKey: OVKPVDGGENVHGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-2-[1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-N-methyl-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinoline-4-carboxamide
• 别名: N-ethyl-N-methyl-2-[1-(1-methylpiperidin-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): -0.9425445
• LogD (pH = 7.4): 0.636427
• Log P: 2.2734427
• 摩尔折射率: 122.7184 cm^3
• 极化性: 44.888844 Å^3
• 极化表面积: 54.26 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: 1.7
• LOG S: -3.41
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4