3-(4-phenyl-1H-pyrazol-5-yl)-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidine

• ChemBase编号: 521414
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CC(c2c(cn[nH]2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-14(2)19-11-18(24-27-19)21(26)25-10-6-9-16(13-25)20-17(12-22-23-20)15-7-4-3-5-8-15/h3-5,7-8,11-12,14,16H,6,9-10,13H2,1-2H3,(H,22,23)
• InChIKey: MHQQCAMXDBJYIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-phenyl-1H-pyrazol-5-yl)-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidine
• IUPAC传统名: 1-(5-isopropyl-1,2-oxazole-3-carbonyl)-3-(4-phenyl-2H-pyrazol-3-yl)piperidine
• 别名: 1-[(5-isopropylisoxazol-3-yl)carbonyl]-3-(4-phenyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 14.236489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2148273
• LogD (pH = 7.4): 3.2148924
• Log P: 3.214893
• 摩尔折射率: 105.61 cm^3
• 极化性: 40.42541 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.77
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4