2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]acetamide

• ChemBase编号: 450028
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(nc(c(c1C)CC(=O)NCCc1nc(nc(c1)O)C)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C20H23N5O2/c1-13-18(14(2)25(24-13)17-7-5-4-6-8-17)12-19(26)21-10-9-16-11-20(27)23-15(3)22-16/h4-8,11H,9-10,12H2,1-3H3,(H,21,26)(H,22,23,27)
• InChIKey: WFLAOWNWHUPBDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[2-(6-hydroxy-2-methyl-4-pyrimidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.008445
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4177673
• LogD (pH = 7.4): 2.41866
• Log P: 2.418682
• 摩尔折射率: 104.5603 cm^3
• 极化性: 39.675983 Å^3
• 极化表面积: 92.93 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: 2
• Log P: 0.47
• LOG S: -2.27
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6