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

• ChemBase编号: 683969
• 分子式: C16H14FN5O3S
• 平均质量: 375.3774632
• 单一同位素质量: 375.08013855
• SMILES: S(=O)(=O)(N1C(c2nc(no2)c2nnccc2)CCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)N1CCCC1c1onc(n1)c1cccnn1
• InChI: InChI=1S/C16H14FN5O3S/c17-11-5-7-12(8-6-11)26(23,24)22-10-2-4-14(22)16-19-15(21-25-16)13-3-1-9-18-20-13/h1,3,5-9,14H,2,4,10H2
• InChIKey: CGBSQGJTNWOKAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(4-fluorobenzenesulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-{5-[1-(4-fluorobenzenesulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-(5-{1-[(4-fluorophenyl)sulfonyl]-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): 1.8972353
• LogD (pH = 7.4): 1.897237
• Log P: 1.897237
• 摩尔折射率: 102.8132 cm^3
• 极化性: 35.25463 Å^3
• 极化表面积: 102.08 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: 7
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.53
• 极化表面积: 102.08 Å^2
• 可自由旋转的化学键: 3