2-[3-(3,4-dimethyl-1H-pyrazol-5-yl)propanamido]-N-(2,6-dimethylphenyl)benzamide

• ChemBase编号: 683456
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: C(=O)(Nc1c(cccc1C)C)c1c(NC(=O)CCc2c(c(n[nH]2)C)C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C(=O)Nc1c(C)cccc1C)CCc1[nH]nc(c1C)C
• InChI: InChI=1S/C23H26N4O2/c1-14-8-7-9-15(2)22(14)25-23(29)18-10-5-6-11-20(18)24-21(28)13-12-19-16(3)17(4)26-27-19/h5-11H,12-13H2,1-4H3,(H,24,28)(H,25,29)(H,26,27)
• InChIKey: SSBWFPKVRDUTQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,4-dimethyl-1H-pyrazol-5-yl)propanamido]-N-(2,6-dimethylphenyl)benzamide
• IUPAC传统名: 2-[3-(4,5-dimethyl-2H-pyrazol-3-yl)propanamido]-N-(2,6-dimethylphenyl)benzamide
• 别名: N-(2,6-dimethylphenyl)-2-{[3-(3,4-dimethyl-1H-pyrazol-5-yl)propanoyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 12.566732
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.320378
• LogD (pH = 7.4): 4.3216424
• Log P: 4.3216615
• 摩尔折射率: 119.2114 cm^3
• 极化性: 43.113834 Å^3
• 极化表面积: 86.88 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: 3
• Log P: 2.37
• LOG S: -4.07
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6