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

• ChemBase编号: 623557
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)c1sc(cc1)C(=O)C)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)C(=O)C)Cc1nncn1C(C)C
• InChI: InChI=1S/C14H18N4O2S/c1-9(2)18-8-15-16-13(18)7-17(4)14(20)12-6-5-11(21-12)10(3)19/h5-6,8-9H,7H2,1-4H3
• InChIKey: OCCDGTHNWSOTJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.685835
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5898712
• LogD (pH = 7.4): 0.58998203
• Log P: 0.58998346
• 摩尔折射率: 83.1813 cm^3
• 极化性: 30.311167 Å^3
• 极化表面积: 68.09 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: 0
• Log P: 0.58
• LOG S: -1.93
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5