N-{3-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamido]phenyl}-3-phenylpropanamide

• ChemBase编号: 565046
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)Nc1cc(NC(=O)CCc2ccccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)Cc1c(C)[nH][nH]c1=O)CCc1ccccc1
• InChI: InChI=1S/C21H22N4O3/c1-14-18(21(28)25-24-14)13-20(27)23-17-9-5-8-16(12-17)22-19(26)11-10-15-6-3-2-4-7-15/h2-9,12H,10-11,13H2,1H3,(H,22,26)(H,23,27)(H2,24,25,28)
• InChIKey: LJEYQAGMSJXVJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamido]phenyl}-3-phenylpropanamide
• IUPAC传统名: N-{3-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamido]phenyl}-3-phenylpropanamide
• 别名: N-(3-{[(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]amino}phenyl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 7.9186826
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.8644872
• LogD (pH = 7.4): 1.7589072
• Log P: 1.8660414
• 摩尔折射率: 120.5474 cm^3
• 极化性: 40.26909 Å^3
• 极化表面积: 99.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 1.83
• LOG S: -3.52
• 极化表面积: 106.85 Å^2
• 可自由旋转的化学键: 7