4-formyl-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}benzamide

• ChemBase编号: 456045
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: n1(c(c(cn1)C(NC(=O)c1ccc(C=O)cc1)C)C)c1c(C)cccc1
• Canonical SMILES: O=Cc1ccc(cc1)C(=O)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C21H21N3O2/c1-14-6-4-5-7-20(14)24-16(3)19(12-22-24)15(2)23-21(26)18-10-8-17(13-25)9-11-18/h4-13,15H,1-3H3,(H,23,26)
• InChIKey: FEIWNWPUBGJMQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-formyl-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}benzamide
• IUPAC传统名: 4-formyl-N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}benzamide
• 别名: 4-formyl-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.40452
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.69982
• LogD (pH = 7.4): 3.6999125
• Log P: 3.699914
• 摩尔折射率: 104.2011 cm^3
• 极化性: 38.93403 Å^3
• 极化表面积: 63.99 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: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -5.4
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5