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

• ChemBase编号: 619317
• 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)cc(cc2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)c1cnn(c1)c1ccccn1)C(=O)N(C)C
• InChI: InChI=1S/C22H21N5O/c1-4-15-8-9-19-17(11-15)18(22(28)26(2)3)12-20(25-19)16-13-24-27(14-16)21-7-5-6-10-23-21/h5-14H,4H2,1-3H3
• InChIKey: DIWQJAIWJHEGKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N,N-dimethyl-2-[1-(pyridin-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-N,N-dimethyl-2-[1-(pyridin-2-yl)pyrazol-4-yl]quinoline-4-carboxamide
• 别名: 6-ethyl-N,N-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): 3.882413
• LogD (pH = 7.4): 3.8825603
• Log P: 3.8825622
• 摩尔折射率: 109.7758 cm^3
• 极化性: 43.58576 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