N-{1-[1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}acetamide

• ChemBase编号: 317661
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(cc(no1)c1ccccc1)C(=O)N1CCC(n2c(NC(=O)C)ccn2)CC1
• Canonical SMILES: CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1onc(c1)c1ccccc1
• InChI: InChI=1S/C20H21N5O3/c1-14(26)22-19-7-10-21-25(19)16-8-11-24(12-9-16)20(27)18-13-17(23-28-18)15-5-3-2-4-6-15/h2-7,10,13,16H,8-9,11-12H2,1H3,(H,22,26)
• InChIKey: OZZMPKJZUXEXHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}acetamide
• IUPAC传统名: N-{2-[1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]pyrazol-3-yl}acetamide
• 别名: N-(1-{1-[(3-phenyl-5-isoxazolyl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.613112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.153529
• LogD (pH = 7.4): 1.1536032
• Log P: 1.1536044
• 摩尔折射率: 115.5542 cm^3
• 极化性: 39.87988 Å^3
• 极化表面积: 93.26 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: 6
• 质子供体: 1
• Log P: 0.76
• LOG S: -5.73
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4