3-methyl-6-{5-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase编号: 566630
• 分子式: C15H12N8O
• 平均质量: 320.30878
• 单一同位素质量: 320.11340704
• SMILES: n1c(noc1c1cc(n2nnnc2C)ccc1)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)c1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C15H12N8O/c1-9-6-7-13(19-17-9)14-16-15(24-20-14)11-4-3-5-12(8-11)23-10(2)18-21-22-23/h3-8H,1-2H3
• InChIKey: AAUFISJRUGJTCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-{5-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-methyl-6-{5-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-methyl-6-{5-[3-(5-methyl-1H-tetrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl}pyridazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.6218889
• LogD (pH = 7.4): 1.6219063
• Log P: 1.6219065
• 摩尔折射率: 110.4883 cm^3
• 极化性: 33.0966 Å^3
• 极化表面积: 108.3 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: 8
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.02
• 极化表面积: 108.3 Å^2
• 可自由旋转的化学键: 3