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

• ChemBase编号: 579837
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(C(=O)N2C(c3nc(no3)C(C)C)CCCC2)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C19H23N5O3/c1-11(2)17-20-18(27-23-17)15-6-4-5-9-24(15)19(25)14-10-13(21-22-14)16-8-7-12(3)26-16/h7-8,10-11,15H,4-6,9H2,1-3H3,(H,21,22)
• InChIKey: IJFCELFUIWZZBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.654389
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0410242
• LogD (pH = 7.4): 3.0184731
• Log P: 3.0413213
• 摩尔折射率: 101.0683 cm^3
• 极化性: 38.223938 Å^3
• 极化表面积: 101.05 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: 6
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.77
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 4