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

• ChemBase编号: 665029
• 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(c4ccc(cc4)C)cn[nH]3)CCC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C21H24N4O2/c1-3-18-20(22-13-27-18)21(26)25-10-4-5-16(12-25)19-17(11-23-24-19)15-8-6-14(2)7-9-15/h6-9,11,13,16H,3-5,10,12H2,1-2H3,(H,23,24)
• InChIKey: YEJPVGISQSOXCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,3-oxazole-4-carbonyl)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-(5-ethyl-1,3-oxazole-4-carbonyl)-3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]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): 2.9406214
• LogD (pH = 7.4): 2.940687
• Log P: 2.9406877
• 摩尔折射率: 105.447 cm^3
• 极化性: 40.34387 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: 2.41
• LOG S: -3.91
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4