N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[(8-methoxyquinolin-5-yl)methyl](methyl)amino}acetamide

• ChemBase编号: 573824
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN(Cc1ccc(c2c1cccn2)OC)C)C
• InChI: InChI=1S/C21H27N5O2/c1-6-26-15(3)20(14(2)24-26)23-19(27)13-25(4)12-16-9-10-18(28-5)21-17(16)8-7-11-22-21/h7-11H,6,12-13H2,1-5H3,(H,23,27)
• InChIKey: BAEBYSWQFRPHHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[(8-methoxyquinolin-5-yl)methyl](methyl)amino}acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-{[(8-methoxyquinolin-5-yl)methyl](methyl)amino}acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[[(8-methoxyquinolin-5-yl)methyl](methyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 11.426798
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.062228404
• LogD (pH = 7.4): 1.6490958
• Log P: 1.9425107
• 摩尔折射率: 122.7403 cm^3
• 极化性: 43.08389 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.26
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7