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

• ChemBase编号: 787721
• 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)c(nc(o1)C)C
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1oc(nc1C)C
• InChI: InChI=1S/C21H24N4O2/c1-13-6-8-16(9-7-13)18-11-22-24-19(18)17-5-4-10-25(12-17)21(26)20-14(2)23-15(3)27-20/h6-9,11,17H,4-5,10,12H2,1-3H3,(H,22,24)
• InChIKey: LELQMFDFMDDXHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,3-oxazole-5-carbonyl)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-(dimethyl-1,3-oxazole-5-carbonyl)-3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-[(2,4-dimethyl-1,3-oxazol-5-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): 2.0071225
• LogD (pH = 7.4): 2.0071888
• Log P: 2.0071898
• 摩尔折射率: 105.055 cm^3
• 极化性: 40.266953 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.18
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3