3-[5-(2-methyl-4-phenylpyridin-3-yl)-1,2,4-oxadiazol-3-yl]pyridazine

• ChemBase编号: 826174
• 分子式: C18H13N5O
• 平均质量: 315.32872
• 单一同位素质量: 315.11201006
• SMILES: c1(nc(no1)c1nnccc1)c1c(c2ccccc2)ccnc1C
• Canonical SMILES: Cc1nccc(c1c1onc(n1)c1cccnn1)c1ccccc1
• InChI: InChI=1S/C18H13N5O/c1-12-16(14(9-11-19-12)13-6-3-2-4-7-13)18-21-17(23-24-18)15-8-5-10-20-22-15/h2-11H,1H3
• InChIKey: VEGMJPPKTXPBHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-methyl-4-phenylpyridin-3-yl)-1,2,4-oxadiazol-3-yl]pyridazine
• IUPAC传统名: 3-[5-(2-methyl-4-phenylpyridin-3-yl)-1,2,4-oxadiazol-3-yl]pyridazine
• 别名: 3-[5-(2-methyl-4-phenyl-3-pyridinyl)-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): 2.7442038
• LogD (pH = 7.4): 2.8405716
• Log P: 2.8419602
• 摩尔折射率: 112.092 cm^3
• 极化性: 36.084957 Å^3
• 极化表面积: 77.59 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: 6
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.1
• 极化表面积: 77.59 Å^2
• 可自由旋转的化学键: 3