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

• ChemBase编号: 829466
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(C(=O)N2CCC(c3nc(no3)C(C)C)CC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCC(CC1)c1onc(n1)C(C)C
• InChI: InChI=1S/C20H29N5O2/c1-13(2)18-22-19(27-24-18)15-8-10-25(11-9-15)20(26)16-12-21-23-17(16)14-6-4-3-5-7-14/h12-15H,3-11H2,1-2H3,(H,21,23)
• InChIKey: BVTXZDXBLWOCFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.201577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6498346
• LogD (pH = 7.4): 3.649876
• Log P: 3.6499455
• 摩尔折射率: 105.0897 cm^3
• 极化性: 38.87664 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.96
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4