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

• ChemBase编号: 562159
• 分子式: C11H13N5O3S
• 平均质量: 295.31762
• 单一同位素质量: 295.0739103
• SMILES: n1c(C2N(S(=O)(=O)C)CCC2)onc1c1nnccc1
• Canonical SMILES: CS(=O)(=O)N1CCCC1c1onc(n1)c1cccnn1
• InChI: InChI=1S/C11H13N5O3S/c1-20(17,18)16-7-3-5-9(16)11-13-10(15-19-11)8-4-2-6-12-14-8/h2,4,6,9H,3,5,7H2,1H3
• InChIKey: COKDWVSMEJJMAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.24331531
• LogD (pH = 7.4): -0.2433136
• Log P: -0.24331358
• 摩尔折射率: 82.4478 cm^3
• 极化性: 27.866964 Å^3
• 极化表面积: 102.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.15
• LOG S: -2.54
• 极化表面积: 102.08 Å^2
• 可自由旋转的化学键: 2