3-[5-({[2-(pyrrolidin-1-yl)ethyl]sulfanyl}methyl)-1,2,4-oxadiazol-3-yl]pyridazine

• ChemBase编号: 325959
• 分子式: C13H17N5OS
• 平均质量: 291.37198
• 单一同位素质量: 291.11538119
• SMILES: c1(nc(on1)CSCCN1CCCC1)c1nnccc1
• Canonical SMILES: S(Cc1onc(n1)c1cccnn1)CCN1CCCC1
• InChI: InChI=1S/C13H17N5OS/c1-2-7-18(6-1)8-9-20-10-12-15-13(17-19-12)11-4-3-5-14-16-11/h3-5H,1-2,6-10H2
• InChIKey: PBBLJRXTIJCNLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-({[2-(pyrrolidin-1-yl)ethyl]sulfanyl}methyl)-1,2,4-oxadiazol-3-yl]pyridazine
• IUPAC传统名: 3-[5-({[2-(pyrrolidin-1-yl)ethyl]sulfanyl}methyl)-1,2,4-oxadiazol-3-yl]pyridazine
• 别名: 3-[5-({[2-(1-pyrrolidinyl)ethyl]thio}methyl)-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): -2.0908785
• LogD (pH = 7.4): -0.36636192
• Log P: 1.0417024
• 摩尔折射率: 92.1038 cm^3
• 极化性: 30.71152 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.92
• LOG S: -1.96
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6