N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 547014
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(c(n(nc1)c1ccc(cc1)OC)C)C(NC(=O)Cn1c(=O)nccc1)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NC(=O)Cn1cccnc1=O)C
• InChI: InChI=1S/C19H21N5O3/c1-13(22-18(25)12-23-10-4-9-20-19(23)26)17-11-21-24(14(17)2)15-5-7-16(27-3)8-6-15/h4-11,13H,12H2,1-3H3,(H,22,25)
• InChIKey: OVBLAELMXNUIKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-{1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.616889
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7406489
• LogD (pH = 7.4): 0.74074167
• Log P: 0.7407431
• 摩尔折射率: 101.785 cm^3
• 极化性: 38.598267 Å^3
• 极化表面积: 88.82 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: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.43
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 6