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

• ChemBase编号: 386157
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1c(noc1C(C)C)N1CC(c2c(c3ccc(cc3)C)cn[nH]2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)c1noc(n1)C(C)C
• InChI: InChI=1S/C20H25N5O/c1-13(2)19-22-20(24-26-19)25-10-4-5-16(12-25)18-17(11-21-23-18)15-8-6-14(3)7-9-15/h6-9,11,13,16H,4-5,10,12H2,1-3H3,(H,21,23)
• InChIKey: VSWCVCCYANRWBI-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)-1,2,4-oxadiazol-3-yl]piperidine
• IUPAC传统名: 1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 14.455526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4241595
• LogD (pH = 7.4): 4.42431
• Log P: 4.4243126
• 摩尔折射率: 105.1969 cm^3
• 极化性: 39.52638 Å^3
• 极化表面积: 70.84 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: 3.27
• LOG S: -4.55
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4