1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase编号: 617866
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(C(=O)N2CC(c3nc(no3)C(C)C)CCC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCCC(C1)c1onc(n1)C(C)C
• InChI: InChI=1S/C20H29N5O2/c1-13(2)18-22-19(27-24-18)15-9-6-10-25(12-15)20(26)16-11-21-23-17(16)14-7-4-3-5-8-14/h11,13-15H,3-10,12H2,1-2H3,(H,21,23)
• InChIKey: DQTFOTQNKYIQDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7957742
• LogD (pH = 7.4): 3.795815
• Log P: 3.795885
• 摩尔折射率: 104.9357 cm^3
• 极化性: 38.876568 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.197983

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.99
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4