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

• ChemBase编号: 538180
• 分子式: C13H9ClN4O
• 平均质量: 272.68976
• 单一同位素质量: 272.04648861
• SMILES: c1(nc(on1)Cc1c(Cl)cccc1)c1nnccc1
• Canonical SMILES: Clc1ccccc1Cc1onc(n1)c1cccnn1
• InChI: InChI=1S/C13H9ClN4O/c14-10-5-2-1-4-9(10)8-12-16-13(18-19-12)11-6-3-7-15-17-11/h1-7H,8H2
• InChIKey: QTAPHNLFWDXOEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7450092
• LogD (pH = 7.4): 2.745011
• Log P: 2.745011
• 摩尔折射率: 83.387 cm^3
• 极化性: 27.193289 Å^3
• 极化表面积: 64.7 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: 5
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.41
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 3