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

• ChemBase编号: 690885
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N2CC(c3c(cn[nH]3)c3ccccc3)CCC2)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-2-7-17-12-19(24-27-17)21(26)25-11-6-10-16(14-25)20-18(13-22-23-20)15-8-4-3-5-9-15/h3-5,8-9,12-13,16H,2,6-7,10-11,14H2,1H3,(H,22,23)
• InChIKey: GLRNJEHSADWVBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-phenyl-1H-pyrazol-5-yl)-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidine
• IUPAC传统名: 3-(4-phenyl-2H-pyrazol-3-yl)-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidine
• 别名: 3-(4-phenyl-1H-pyrazol-5-yl)-1-[(5-propylisoxazol-3-yl)carbonyl]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): 3.294423
• LogD (pH = 7.4): 3.2944882
• Log P: 3.294489
• 摩尔折射率: 105.7394 cm^3
• 极化性: 40.425793 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.93
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5