N-{3-methyl-1-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]butyl}thiophene-2-carboxamide

• ChemBase编号: 571677
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: n1c(noc1C(NC(=O)c1sccc1)CC(C)C)c1nnc(cc1)C
• Canonical SMILES: CC(CC(c1onc(n1)c1ccc(nn1)C)NC(=O)c1cccs1)C
• InChI: InChI=1S/C17H19N5O2S/c1-10(2)9-13(18-16(23)14-5-4-8-25-14)17-19-15(22-24-17)12-7-6-11(3)20-21-12/h4-8,10,13H,9H2,1-3H3,(H,18,23)
• InChIKey: WADMVHYNEWBAKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-methyl-1-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]butyl}thiophene-2-carboxamide
• IUPAC传统名: N-{3-methyl-1-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]butyl}thiophene-2-carboxamide
• 别名: N-{3-methyl-1-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]butyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.809455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9298716
• LogD (pH = 7.4): 2.9298885
• Log P: 2.9298887
• 摩尔折射率: 106.9832 cm^3
• 极化性: 36.064632 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: 3.07
• LOG S: -4.43
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 6