2-(dimethyl-1,2-oxazol-4-yl)-1-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 517432
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(CC(=O)N2CC(c3c(c4ccc(cc4)C)cn[nH]3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C22H26N4O2/c1-14-6-8-17(9-7-14)20-12-23-24-22(20)18-5-4-10-26(13-18)21(27)11-19-15(2)25-28-16(19)3/h6-9,12,18H,4-5,10-11,13H2,1-3H3,(H,23,24)
• InChIKey: VNHBQCPAGBJMSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-[(3,5-dimethylisoxazol-4-yl)acetyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 14.406337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5663908
• LogD (pH = 7.4): 2.566503
• Log P: 2.5665045
• 摩尔折射率: 110.6705 cm^3
• 极化性: 42.31533 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: 3.3
• LOG S: -4.77
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4