3-{5-[2-(1H-pyrrol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase编号: 559145
• 分子式: C12H11N5O
• 平均质量: 241.24864
• 单一同位素质量: 241.09636
• SMILES: c1(nc(on1)CCn1cccc1)c1nnccc1
• Canonical SMILES: c1ccc(nn1)c1noc(n1)CCn1cccc1
• InChI: InChI=1S/C12H11N5O/c1-2-8-17(7-1)9-5-11-14-12(16-18-11)10-4-3-6-13-15-10/h1-4,6-8H,5,9H2
• InChIKey: AXZLDQLOPCUHCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.509196
• LogD (pH = 7.4): 1.5091977
• Log P: 1.5091978
• 摩尔折射率: 77.7141 cm^3
• 极化性: 24.789446 Å^3

Provided by Chembridge

• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.14