3-methyl-6-[5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-oxadiazol-3-yl]pyridazine

• ChemBase编号: 481712
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: C1(C(C1c1nc(no1)c1nnc(cc1)C)(C)C)(C)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C14H18N4O/c1-8-6-7-9(17-16-8)11-15-12(19-18-11)10-13(2,3)14(10,4)5/h6-7,10H,1-5H3
• InChIKey: GHWMSYBXEYNNIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-[5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-oxadiazol-3-yl]pyridazine
• IUPAC传统名: 3-methyl-6-[5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-oxadiazol-3-yl]pyridazine
• 别名: 3-methyl-6-[5-(2,2,3,3-tetramethylcyclopropyl)-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): 2.6288414
• LogD (pH = 7.4): 2.6288588
• Log P: 2.628859
• 摩尔折射率: 83.8984 cm^3
• 极化性: 27.798824 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.75
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 2