N-ethyl-2-(1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 343496
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c1(C(=O)N(Cc2cnccc2)CC)cc(nc2c1cccc2)c1c[nH]nc1
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1cccc2)c1c[nH]nc1)Cc1cccnc1
• InChI: InChI=1S/C21H19N5O/c1-2-26(14-15-6-5-9-22-11-15)21(27)18-10-20(16-12-23-24-13-16)25-19-8-4-3-7-17(18)19/h3-13H,2,14H2,1H3,(H,23,24)
• InChIKey: IEEUSUKOWZXDNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-2-(1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
• 别名: N-ethyl-2-(1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.243596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5574117
• LogD (pH = 7.4): 2.6287444
• Log P: 2.6297612
• 摩尔折射率: 104.507 cm^3
• 极化性: 41.81157 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.63
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5