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

• ChemBase编号: 514305
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1c(noc1C(C)C)N1CCC(c2c(c3c(C)cccc3)cn[nH]2)CC1
• Canonical SMILES: Cc1ccccc1c1cn[nH]c1C1CCN(CC1)c1noc(n1)C(C)C
• InChI: InChI=1S/C20H25N5O/c1-13(2)19-22-20(24-26-19)25-10-8-15(9-11-25)18-17(12-21-23-18)16-7-5-4-6-14(16)3/h4-7,12-13,15H,8-11H2,1-3H3,(H,21,23)
• InChIKey: WMLMROXGQJAFBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-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)-4-[4-(2-methylphenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 14.4749975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.382582
• LogD (pH = 7.4): 4.3827534
• Log P: 4.3827558
• 摩尔折射率: 105.2957 cm^3
• 极化性: 39.527428 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: 3.26
• LOG S: -4.54
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4