N-ethyl-N,8-dimethyl-2-[1-(pyridin-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide

• ChemBase编号: 820100
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(c2nc3c(c(C(=O)N(CC)C)c2)cccc3C)cn(nc1)c1ncccc1
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1cccc2C)c1cnn(c1)c1ccccn1)C
• InChI: InChI=1S/C22H21N5O/c1-4-26(3)22(28)18-12-19(25-21-15(2)8-7-9-17(18)21)16-13-24-27(14-16)20-10-5-6-11-23-20/h5-14H,4H2,1-3H3
• InChIKey: VTPQDJILUSJRKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N,8-dimethyl-2-[1-(pyridin-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-N,8-dimethyl-2-[1-(pyridin-2-yl)pyrazol-4-yl]quinoline-4-carboxamide
• 别名: N-ethyl-N,8-dimethyl-2-(1-pyridin-2-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): 3.794662
• LogD (pH = 7.4): 3.7947998
• Log P: 3.7948015
• 摩尔折射率: 109.9234 cm^3
• 极化性: 43.587715 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