N,N,5,7-tetramethyl-2-[1-(pyridin-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide

• ChemBase编号: 834894
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(cn(nc1)c1ncccc1)c1nc2c(c(C(=O)N(C)C)c1)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)nc(cc2C(=O)N(C)C)c1cnn(c1)c1ccccn1
• InChI: InChI=1S/C22H21N5O/c1-14-9-15(2)21-17(22(28)26(3)4)11-18(25-19(21)10-14)16-12-24-27(13-16)20-7-5-6-8-23-20/h5-13H,1-4H3
• InChIKey: BINIEBGPWPCRSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,5,7-tetramethyl-2-[1-(pyridin-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC传统名: N,N,5,7-tetramethyl-2-[1-(pyridin-2-yl)pyrazol-4-yl]quinoline-4-carboxamide
• 别名: N,N,5,7-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): 3.9510624
• LogD (pH = 7.4): 3.9514105
• Log P: 3.951415
• 摩尔折射率: 110.216 cm^3
• 极化性: 43.505398 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: 3.36
• LOG S: -4.78
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3