N-methyl-2-(1-methyl-1H-pyrrol-2-yl)-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-oxoacetamide

• ChemBase编号: 865136
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: C(=O)(c1n(ccc1)C)C(=O)N(Cc1cn(nc1)c1c(C)cccc1)C
• Canonical SMILES: CN(C(=O)C(=O)c1cccn1C)Cc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C19H20N4O2/c1-14-7-4-5-8-16(14)23-13-15(11-20-23)12-22(3)19(25)18(24)17-9-6-10-21(17)2/h4-11,13H,12H2,1-3H3
• InChIKey: FBQIQKHTXKPSKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-methyl-1H-pyrrol-2-yl)-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-oxoacetamide
• IUPAC传统名: N-methyl-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
• 别名: N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6781402
• LogD (pH = 7.4): 2.678171
• Log P: 2.6781714
• 摩尔折射率: 97.4198 cm^3
• 极化性: 36.85456 Å^3
• 极化表面积: 60.13 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: 3
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.81
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5