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

• ChemBase编号: 492318
• 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(c4cc(ccc4)C)cn[nH]3)CC2)c(ocn1)C(C)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1ncoc1C(C)C
• InChI: InChI=1S/C22H26N4O2/c1-14(2)21-20(23-13-28-21)22(27)26-9-7-16(8-10-26)19-18(12-24-25-19)17-6-4-5-15(3)11-17/h4-6,11-14,16H,7-10H2,1-3H3,(H,24,25)
• InChIKey: ULZLMRVVNJHKGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-[5-(propan-2-yl)-1,3-oxazole-4-carbonyl]piperidine
• IUPAC传统名: 1-(5-isopropyl-1,3-oxazole-4-carbonyl)-4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-[(5-isopropyl-1,3-oxazol-4-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): 3.2640374
• LogD (pH = 7.4): 3.264103
• Log P: 3.264104
• 摩尔折射率: 110.0174 cm^3
• 极化性: 42.186886 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: 2.74
• LOG S: -4.29
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4