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

• ChemBase编号: 434798
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(C(=O)N2C(c3nc(no3)C(C)C)CCCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(N1CCCCC1c1onc(n1)C(C)C)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C17H23N5O2/c1-10(2)15-18-16(24-21-15)14-5-3-4-8-22(14)17(23)13-9-12(19-20-13)11-6-7-11/h9-11,14H,3-8H2,1-2H3,(H,19,20)
• InChIKey: CXDDWLGKELZIBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6749935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7009418
• LogD (pH = 7.4): 2.698822
• Log P: 2.701058
• 摩尔折射率: 90.7542 cm^3
• 极化性: 33.378708 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: 1.98
• LOG S: -3.29
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4