5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyrazin-2-ol

• ChemBase编号: 526883
• 分子式: C17H15N5O3
• 平均质量: 337.3327
• 单一同位素质量: 337.11748937
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2ncc(nc2)O)CCC1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H15N5O3/c23-14-10-18-12(9-19-14)17(24)22-8-4-7-13(22)16-20-15(21-25-16)11-5-2-1-3-6-11/h1-3,5-6,9-10,13H,4,7-8H2,(H,19,23)
• InChIKey: WGMFUZDWAYHOSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyrazin-2-ol
• IUPAC传统名: 5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyrazin-2-ol
• 别名: 5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-2-pyrazinol

理论计算性质

JChem

• Acid pKa: 9.686352
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1063104
• LogD (pH = 7.4): 2.1041582
• Log P: 2.1063378
• 摩尔折射率: 99.7915 cm^3
• 极化性: 33.653683 Å^3
• 极化表面积: 105.24 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: 1
• Log P: 0.59
• LOG S: -2.16
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 3