N,N-dimethyl-2-[methyl({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})amino]propanamide

• ChemBase编号: 694887
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN(C(C(=O)N(C)C)C)C
• Canonical SMILES: CN(C(C(=O)N(C)C)C)Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C24H30N4O/c1-17-10-12-22(13-11-17)28-16-21(15-27(6)19(3)24(29)26(4)5)23(25-28)20-9-7-8-18(2)14-20/h7-14,16,19H,15H2,1-6H3
• InChIKey: HDXVWEQYRWUFER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[methyl({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})amino]propanamide
• IUPAC传统名: N,N-dimethyl-2-[methyl({[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl})amino]propanamide
• 别名: N~1~,N~1~,N~2~-trimethyl-N~2~-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}alaninamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.786559
• LogD (pH = 7.4): 4.4108586
• Log P: 4.7475367
• 摩尔折射率: 120.0031 cm^3
• 极化性: 47.596016 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.4
• LOG S: -5.8
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6