N-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamido]-2-methylphenyl}-3-methylbenzamide

• ChemBase编号: 695074
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1(nc(cc1C)C)CC(=O)Nc1cc(NC(=O)c2cc(ccc2)C)c(cc1)C
• Canonical SMILES: Cc1cccc(c1)C(=O)Nc1cc(ccc1C)NC(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C22H24N4O2/c1-14-6-5-7-18(10-14)22(28)24-20-12-19(9-8-15(20)2)23-21(27)13-26-17(4)11-16(3)25-26/h5-12H,13H2,1-4H3,(H,23,27)(H,24,28)
• InChIKey: ODIXHALVIKGFDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamido]-2-methylphenyl}-3-methylbenzamide
• IUPAC传统名: N-{5-[2-(3,5-dimethylpyrazol-1-yl)acetamido]-2-methylphenyl}-3-methylbenzamide
• 别名: N-(5-{[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]amino}-2-methylphenyl)-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.261411
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.760533
• LogD (pH = 7.4): 3.763018
• Log P: 3.76305
• 摩尔折射率: 124.6804 cm^3
• 极化性: 41.268288 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 2.61
• LOG S: -4.18
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5