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

• ChemBase编号: 732197
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: n1c(noc1C(NC(=O)c1sccc1)CC(C)C)c1nnccc1
• Canonical SMILES: CC(CC(c1onc(n1)c1cccnn1)NC(=O)c1cccs1)C
• InChI: InChI=1S/C16H17N5O2S/c1-10(2)9-12(18-15(22)13-6-4-8-24-13)16-19-14(21-23-16)11-5-3-7-17-20-11/h3-8,10,12H,9H2,1-2H3,(H,18,22)
• InChIKey: ZNQNBCVHLDNOTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.80917
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.729159
• LogD (pH = 7.4): 2.7291608
• Log P: 2.729161
• 摩尔折射率: 102.3917 cm^3
• 极化性: 34.307983 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.93
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 6