N,N,7,8-tetramethyl-2-[1-(pyridin-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide

• ChemBase编号: 638770
• 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(C)C)c2)ccc(c3C)C)cn(nc1)c1ncccc1
• Canonical SMILES: CN(C(=O)c1cc(nc2c1ccc(c2C)C)c1cnn(c1)c1ccccn1)C
• InChI: InChI=1S/C22H21N5O/c1-14-8-9-17-18(22(28)26(3)4)11-19(25-21(17)15(14)2)16-12-24-27(13-16)20-7-5-6-10-23-20/h5-13H,1-4H3
• InChIKey: CRRXRYWJOCBNNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,7,8-tetramethyl-2-[1-(pyridin-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC传统名: N,N,7,8-tetramethyl-2-[1-(pyridin-2-yl)pyrazol-4-yl]quinoline-4-carboxamide
• 别名: N,N,7,8-tetramethyl-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): 3.9512293
• LogD (pH = 7.4): 3.9514127
• Log P: 3.951415
• 摩尔折射率: 110.216 cm^3
• 极化性: 43.505787 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: 3.31
• LOG S: -4.74
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3