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

• ChemBase编号: 622138
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(C(=O)N2CCC(c3c(c4c(C)cccc4)cn[nH]3)CC2)c(onc1)CCC
• Canonical SMILES: CCCc1oncc1C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C22H26N4O2/c1-3-6-20-19(14-24-28-20)22(27)26-11-9-16(10-12-26)21-18(13-23-25-21)17-8-5-4-7-15(17)2/h4-5,7-8,13-14,16H,3,6,9-12H2,1-2H3,(H,23,25)
• InChIKey: OHIFZOCZEGYVLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.351173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3804367
• LogD (pH = 7.4): 3.3805025
• Log P: 3.3805034
• 摩尔折射率: 111.2514 cm^3
• 极化性: 42.186623 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: 2.88
• LOG S: -4.41
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5