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

• ChemBase编号: 793701
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(C(=O)N2CC(c3c(c4ccc(cc4)C)cn[nH]3)CCC2)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C22H26N4O2/c1-3-5-18-12-20(25-28-18)22(27)26-11-4-6-17(14-26)21-19(13-23-24-21)16-9-7-15(2)8-10-16/h7-10,12-13,17H,3-6,11,14H2,1-2H3,(H,23,24)
• InChIKey: UAZMRJMEABUSCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidine
• IUPAC传统名: 3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidine
• 别名: 3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]-1-[(5-propylisoxazol-3-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.406328
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8078442
• LogD (pH = 7.4): 3.8079095
• Log P: 3.8079104
• 摩尔折射率: 110.7806 cm^3
• 极化性: 42.189335 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: 2.9
• LOG S: -4.43
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5