3-methyl-6-{5-[3-(piperidin-1-yl)propyl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase编号: 567140
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(nc(on1)CCCN1CCCCC1)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)CCCN1CCCCC1
• InChI: InChI=1S/C15H21N5O/c1-12-7-8-13(18-17-12)15-16-14(21-19-15)6-5-11-20-9-3-2-4-10-20/h7-8H,2-6,9-11H2,1H3
• InChIKey: YLBNGLYKFYUEOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-{5-[3-(piperidin-1-yl)propyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-methyl-6-{5-[3-(piperidin-1-yl)propyl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-methyl-6-{5-[3-(1-piperidinyl)propyl]-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): -1.505137
• LogD (pH = 7.4): 0.17249951
• Log P: 1.7261895
• 摩尔折射率: 93.4772 cm^3
• 极化性: 31.166758 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.27
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5