N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 733956
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)NC(c1c(ccc(c1)C)C)c1cnccc1
• Canonical SMILES: O=C(Cc1c(C)[nH][nH]c1=O)NC(c1cc(C)ccc1C)c1cccnc1
• InChI: InChI=1S/C20H22N4O2/c1-12-6-7-13(2)16(9-12)19(15-5-4-8-21-11-15)22-18(25)10-17-14(3)23-24-20(17)26/h4-9,11,19H,10H2,1-3H3,(H,22,25)(H2,23,24,26)
• InChIKey: PBZZHNQULODVOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
• 别名: N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 7.9191294
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5840745
• LogD (pH = 7.4): 1.541751
• Log P: 1.6497377
• 摩尔折射率: 111.624 cm^3
• 极化性: 38.017742 Å^3
• 极化表面积: 83.12 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: 3
• Log P: 2.51
• LOG S: -2.6
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 5