N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-{[(4-methylphenyl)methyl]amino}benzamide

• ChemBase编号: 749614
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(cn(nc1)C)CN(C(=O)c1cc(NCc2ccc(cc2)C)ccc1)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1)NCc1ccc(cc1)C)Cc1cnn(c1)C
• InChI: InChI=1S/C22H26N4O/c1-4-26(16-19-14-24-25(3)15-19)22(27)20-6-5-7-21(12-20)23-13-18-10-8-17(2)9-11-18/h5-12,14-15,23H,4,13,16H2,1-3H3
• InChIKey: KZHBLUBUZWYQIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-{[(4-methylphenyl)methyl]amino}benzamide
• IUPAC传统名: N-ethyl-3-{[(4-methylphenyl)methyl]amino}-N-[(1-methylpyrazol-4-yl)methyl]benzamide
• 别名: N-ethyl-3-[(4-methylbenzyl)amino]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4891615
• LogD (pH = 7.4): 3.491028
• Log P: 3.491052
• 摩尔折射率: 123.042 cm^3
• 极化性: 41.18752 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.78
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7