3-methyl-6-{5-[3-(thiophen-2-yl)propyl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase编号: 788393
• 分子式: C14H14N4OS
• 平均质量: 286.35216
• 单一同位素质量: 286.08883209
• SMILES: c1(nc(on1)CCCc1sccc1)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)CCCc1cccs1
• InChI: InChI=1S/C14H14N4OS/c1-10-7-8-12(17-16-10)14-15-13(19-18-14)6-2-4-11-5-3-9-20-11/h3,5,7-9H,2,4,6H2,1H3
• InChIKey: DJRQHQHDKGTKHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-{5-[3-(thiophen-2-yl)propyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-methyl-6-{5-[3-(thiophen-2-yl)propyl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-methyl-6-{5-[3-(2-thienyl)propyl]-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): 3.1331089
• LogD (pH = 7.4): 3.1331265
• Log P: 3.1331265
• 摩尔折射率: 89.4196 cm^3
• 极化性: 29.343279 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.84
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 5