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

• ChemBase编号: 775529
• 分子式: C13H15N5O
• 平均质量: 257.2911
• 单一同位素质量: 257.12766013
• SMILES: n1c(onc1c1nnccc1)C1N(CC=C)CCC1
• Canonical SMILES: C=CCN1CCCC1c1onc(n1)c1cccnn1
• InChI: InChI=1S/C13H15N5O/c1-2-8-18-9-4-6-11(18)13-15-12(17-19-13)10-5-3-7-14-16-10/h2-3,5,7,11H,1,4,6,8-9H2
• InChIKey: LWTAVDISPJNAEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.16930184
• LogD (pH = 7.4): 1.3287504
• Log P: 1.545702
• 摩尔折射率: 83.7383 cm^3
• 极化性: 27.399523 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.12
• LOG S: -1.03
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4