N-{2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl}thiophene-2-carboxamide

• ChemBase编号: 642238
• 分子式: C14H13N5O2S
• 平均质量: 315.35032
• 单一同位素质量: 315.07899568
• SMILES: n1c(noc1C(NC(=O)c1sccc1)(C)C)c1nnccc1
• Canonical SMILES: O=C(c1cccs1)NC(c1onc(n1)c1cccnn1)(C)C
• InChI: InChI=1S/C14H13N5O2S/c1-14(2,17-12(20)10-6-4-8-22-10)13-16-11(19-21-13)9-5-3-7-15-18-9/h3-8H,1-2H3,(H,17,20)
• InChIKey: IOLKFVQJSGAJLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-{2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl}thiophene-2-carboxamide
• 别名: N-{1-methyl-1-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.933342
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7767221
• LogD (pH = 7.4): 1.7767237
• Log P: 1.7767239
• 摩尔折射率: 93.4314 cm^3
• 极化性: 30.64764 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.82
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 4