N-(5-methyl-1,2-oxazol-3-yl)-2-oxo-2-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]acetamide

• ChemBase编号: 842947
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(C(=O)C(=O)Nc2noc(c2)C)CCC1
• Canonical SMILES: Cc1onc(c1)NC(=O)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C20H21N5O3/c1-13-10-17(24-28-13)22-19(26)20(27)25-9-5-8-15(12-25)18-16(11-21-23-18)14-6-3-2-4-7-14/h2-4,6-7,10-11,15H,5,8-9,12H2,1H3,(H,21,23)(H,22,24,26)
• InChIKey: VJYJVUZKXPLCJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-1,2-oxazol-3-yl)-2-oxo-2-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]acetamide
• IUPAC传统名: N-(5-methyl-1,2-oxazol-3-yl)-2-oxo-2-[3-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]acetamide
• 别名: N-(5-methylisoxazol-3-yl)-2-oxo-2-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.25889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0756533
• LogD (pH = 7.4): 2.0751553
• Log P: 2.0757267
• 摩尔折射率: 106.7016 cm^3
• 极化性: 40.001827 Å^3
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.93
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 4