3-[5-(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-3-yl)-1,2,4-oxadiazol-3-yl]pyridine

• ChemBase编号: 486514
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1c(noc1C1CN(Cc2oc(c3n[nH]cc3)cc2)CCC1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1noc(n1)C1CCCN(C1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C20H20N6O2/c1-3-14(11-21-8-1)19-23-20(28-25-19)15-4-2-10-26(12-15)13-16-5-6-18(27-16)17-7-9-22-24-17/h1,3,5-9,11,15H,2,4,10,12-13H2,(H,22,24)
• InChIKey: ONFDLBGOILDIGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-3-yl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC传统名: 3-[5-(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-3-yl)-1,2,4-oxadiazol-3-yl]pyridine
• 别名: 3-[5-(1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}piperidin-3-yl)-1,2,4-oxadiazol-3-yl]pyridine

理论计算性质

JChem

• Acid pKa: 13.207301
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5088427
• LogD (pH = 7.4): 1.1890653
• Log P: 2.701609
• 摩尔折射率: 115.2739 cm^3
• 极化性: 40.814976 Å^3
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.75
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 5