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

• ChemBase编号: 590387
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(C(=O)N2CC(c3c(c4ccc(cc4)C)cn[nH]3)CCC2)c(ocn1)C(C)C
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1ncoc1C(C)C
• InChI: InChI=1S/C22H26N4O2/c1-14(2)21-20(23-13-28-21)22(27)26-10-4-5-17(12-26)19-18(11-24-25-19)16-8-6-15(3)7-9-16/h6-9,11,13-14,17H,4-5,10,12H2,1-3H3,(H,24,25)
• InChIKey: RJPWDUQJGGEJCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-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)-3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-[(5-isopropyl-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): 3.3055942
• LogD (pH = 7.4): 3.3056598
• Log P: 3.3056605
• 摩尔折射率: 109.9186 cm^3
• 极化性: 42.185783 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: 2.75
• LOG S: -4.3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4