N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-{[(4-methylphenyl)amino]methyl}benzamide

• ChemBase编号: 589049
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(cn(nc1)C)CN(C(=O)c1ccc(CNc2ccc(cc2)C)cc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)CNc1ccc(cc1)C)Cc1cnn(c1)C
• InChI: InChI=1S/C23H28N4O2/c1-18-4-10-22(11-5-18)24-14-19-6-8-21(9-7-19)23(28)27(12-13-29-3)17-20-15-25-26(2)16-20/h4-11,15-16,24H,12-14,17H2,1-3H3
• InChIKey: SFEZIYNEADEZMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-{[(4-methylphenyl)amino]methyl}benzamide
• IUPAC传统名: N-(2-methoxyethyl)-4-{[(4-methylphenyl)amino]methyl}-N-[(1-methylpyrazol-4-yl)methyl]benzamide
• 别名: N-(2-methoxyethyl)-4-{[(4-methylphenyl)amino]methyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0574014
• LogD (pH = 7.4): 3.0868795
• Log P: 3.0872686
• 摩尔折射率: 129.3369 cm^3
• 极化性: 43.713737 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.21
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 9