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

• ChemBase编号: 385668
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(c(nn(c1)C)C)NC(=O)c1cc(CN(Cc2c(C)cccc2)C)ccc1
• Canonical SMILES: CN(Cc1ccccc1C)Cc1cccc(c1)C(=O)Nc1cn(nc1C)C
• InChI: InChI=1S/C22H26N4O/c1-16-8-5-6-10-20(16)14-25(3)13-18-9-7-11-19(12-18)22(27)23-21-15-26(4)24-17(21)2/h5-12,15H,13-14H2,1-4H3,(H,23,27)
• InChIKey: ZLYGIIYANSQPOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.433451
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1989522
• LogD (pH = 7.4): 2.9729335
• Log P: 3.803652
• 摩尔折射率: 123.2829 cm^3
• 极化性: 41.68542 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.56
• LOG S: -4.88
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6