1-(2-ethoxyethyl)-N,3-dimethyl-N-(quinolin-5-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 327938
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N(Cc1cccc2c1cccn2)C)C
• InChI: InChI=1S/C20H24N4O2/c1-4-26-12-11-24-19(13-15(2)22-24)20(25)23(3)14-16-7-5-9-18-17(16)8-6-10-21-18/h5-10,13H,4,11-12,14H2,1-3H3
• InChIKey: KRQFHMUGQTZISO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyethyl)-N,3-dimethyl-N-(quinolin-5-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-(2-ethoxyethyl)-N,5-dimethyl-N-(quinolin-5-ylmethyl)pyrazole-3-carboxamide
• 别名: 1-(2-ethoxyethyl)-N,3-dimethyl-N-(5-quinolinylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9242402
• LogD (pH = 7.4): 1.9421957
• Log P: 1.9424298
• 摩尔折射率: 112.6282 cm^3
• 极化性: 39.60373 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.48
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7