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

• ChemBase编号: 519381
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(cc(no1)C(C)C)C(=O)N1CCC(c2c(c3cc(ccc3)C)cn[nH]2)CC1
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C22H26N4O2/c1-14(2)19-12-20(28-25-19)22(27)26-9-7-16(8-10-26)21-18(13-23-24-21)17-6-4-5-15(3)11-17/h4-6,11-14,16H,7-10H2,1-3H3,(H,23,24)
• InChIKey: PRPSJDGOYMLLBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.289851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5086772
• LogD (pH = 7.4): 3.5087435
• Log P: 3.5087445
• 摩尔折射率: 110.6471 cm^3
• 极化性: 42.187626 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: 2.5
• LOG S: -4.09
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4