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

• ChemBase编号: 506698
• 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(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1C)C
• InChI: InChI=1S/C22H26N4O2/c1-4-19-20(15(3)28-25-19)22(27)26-11-9-16(10-12-26)21-18(13-23-24-21)17-8-6-5-7-14(17)2/h5-8,13,16H,4,9-12H2,1-3H3,(H,23,24)
• InChIKey: AUPIEIHHRIKCLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-4-[4-(2-methylphenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]-4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]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): 3.2452452
• LogD (pH = 7.4): 3.2453175
• Log P: 3.2453184
• 摩尔折射率: 111.3448 cm^3
• 极化性: 42.106533 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: 2.81
• LOG S: -4.35
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4