3-{5-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase编号: 616555
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: n1c(noc1C1CCN(C(=O)c2ccncc2)CC1)c1nnccc1
• Canonical SMILES: O=C(c1ccncc1)N1CCC(CC1)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C17H16N6O2/c24-17(13-3-8-18-9-4-13)23-10-5-12(6-11-23)16-20-15(22-25-16)14-2-1-7-19-21-14/h1-4,7-9,12H,5-6,10-11H2
• InChIKey: GYZRXOITFVRSSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-{5-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-[5-(1-isonicotinoyl-4-piperidinyl)-1,2,4-oxadiazol-3-yl]pyridazine

理论计算性质

JChem

• 极化性: 33.997017 Å^3
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.604936
• LogD (pH = 7.4): 0.6077937
• Log P: 0.6078303
• 摩尔折射率: 102.3714 cm^3

Provided by Chembridge

• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 7
• 质子供体: 0
• Log P: -0.32
• LOG S: -2.69