3-[5-(1-cyclopropanecarbonylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridazine

• ChemBase编号: 728312
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: n1c(onc1c1nnccc1)C1N(C(=O)C2CC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1onc(n1)c1cccnn1)C1CC1
• InChI: InChI=1S/C15H17N5O2/c21-15(10-6-7-10)20-9-2-1-5-12(20)14-17-13(19-22-14)11-4-3-8-16-18-11/h3-4,8,10,12H,1-2,5-7,9H2
• InChIKey: RMGQLHSTCWLGCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2633655
• LogD (pH = 7.4): 1.2633675
• Log P: 1.2633675
• 摩尔折射率: 90.847 cm^3
• 极化性: 30.316336 Å^3
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.68
• LOG S: -1.96
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 3