2,3,5,6-tetramethyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}benzamide

• ChemBase编号: 529626
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: c1(c(c(cc(c1C)C)C)C)C(=O)NCc1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(c1c(C)c(C)cc(c1C)C)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H23N3O/c1-14-11-15(2)17(4)20(16(14)3)21(25)22-13-18-7-5-8-19(12-18)24-10-6-9-23-24/h5-12H,13H2,1-4H3,(H,22,25)
• InChIKey: ARXWHJICAMVVLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5,6-tetramethyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}benzamide
• IUPAC传统名: 2,3,5,6-tetramethyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}benzamide
• 别名: 2,3,5,6-tetramethyl-N-[3-(1H-pyrazol-1-yl)benzyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.74332
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.911482
• LogD (pH = 7.4): 4.9115386
• Log P: 4.9115396
• 摩尔折射率: 103.1722 cm^3
• 极化性: 38.750607 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.15
• LOG S: -5.17
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4