5-acetyl-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}thiophene-3-carboxamide

• ChemBase编号: 690792
• 分子式: C13H15N3O2S2
• 平均质量: 309.4071
• 单一同位素质量: 309.06056874
• SMILES: c1(cc(sc1)C(=O)C)C(=O)NCc1c(nns1)C(C)C
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)NCc1snnc1C(C)C
• InChI: InChI=1S/C13H15N3O2S2/c1-7(2)12-11(20-16-15-12)5-14-13(18)9-4-10(8(3)17)19-6-9/h4,6-7H,5H2,1-3H3,(H,14,18)
• InChIKey: KEQROUUNTNUIGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]thiophene-3-carboxamide
• 别名: 5-acetyl-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.92681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3386328
• LogD (pH = 7.4): 2.3386333
• Log P: 2.3386335
• 摩尔折射率: 79.8134 cm^3
• 极化性: 29.500383 Å^3
• 极化表面积: 71.95 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: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.39
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 5