N,5-dimethyl-2-(2-methylpropanamido)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 521662
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(C(=O)N(Cc2c([nH]nc2)c2ccccc2)C)c(NC(=O)C(C)C)ccc(c1)C
• Canonical SMILES: O=C(C(C)C)Nc1ccc(cc1C(=O)N(Cc1cn[nH]c1c1ccccc1)C)C
• InChI: InChI=1S/C23H26N4O2/c1-15(2)22(28)25-20-11-10-16(3)12-19(20)23(29)27(4)14-18-13-24-26-21(18)17-8-6-5-7-9-17/h5-13,15H,14H2,1-4H3,(H,24,26)(H,25,28)
• InChIKey: AHZWFCWZPIHDSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-2-(2-methylpropanamido)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: N,5-dimethyl-2-(2-methylpropanamido)-N-[(3-phenyl-2H-pyrazol-4-yl)methyl]benzamide
• 别名: 2-(isobutyrylamino)-N,5-dimethyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.456819
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.5116773
• LogD (pH = 7.4): 4.5117373
• Log P: 4.5117755
• 摩尔折射率: 117.3491 cm^3
• 极化性: 44.520794 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 3.52
• LOG S: -5.05
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6