2-[5-(pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine; trifluoroacetic acid

• ChemBase编号: 144350
• 分子式: C13H13F3N4O3
• 平均质量: 330.2625296
• 单一同位素质量: 330.09397496
• SMILES: c1ccnc(c1)c1nc(on1)C1CCCN1.C(=O)(C(F)(F)F)O
• Canonical SMILES: C1CNC(C1)c1onc(n1)c1ccccn1.OC(=O)C(F)(F)F
• InChI: InChI=1S/C11H12N4O.C2HF3O2/c1-2-6-12-8(4-1)10-14-11(16-15-10)9-5-3-7-13-9;3-2(4,5)1(6)7/h1-2,4,6,9,13H,3,5,7H2;(H,6,7)
• InChIKey: QVQBNLJZOKAZTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine; trifluoroacetic acid
• IUPAC传统名: 2-[5-(pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine; trifluoroacetic acid
• 别名: 2-(5-Pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)pyridine trifluoroacetate salt

登记号

• MDL号: MFCD06739076
• PubChem SID: 162238565
• PubChem CID: 53398985

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2239722
• LogD (pH = 7.4): 0.51156384
• Log P: 1.5425181
• 摩尔折射率: 69.4176 cm^3
• 极化性: 22.993576 Å^3
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C13H13F3N4O3

详细说明

Sigma Aldrich - CBR01072

Analysis Note
may contain up to 1.5 eq trifluoroacetate and/or 0.5 eq water
Other Notes
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