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

• ChemBase编号: 572464
• 分子式: C11H14N4OS2
• 平均质量: 282.38506
• 单一同位素质量: 282.06090309
• SMILES: n1(c(nnc1)SCCNC(=O)c1sc(cc1)C)C
• Canonical SMILES: Cc1ccc(s1)C(=O)NCCSc1nncn1C
• InChI: InChI=1S/C11H14N4OS2/c1-8-3-4-9(18-8)10(16)12-5-6-17-11-14-13-7-15(11)2/h3-4,7H,5-6H2,1-2H3,(H,12,16)
• InChIKey: DHEKVXOYRPCHBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}thiophene-2-carboxamide
• IUPAC传统名: 5-methyl-N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}thiophene-2-carboxamide
• 别名: 5-methyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.565104
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6054264
• LogD (pH = 7.4): 1.6055596
• Log P: 1.6055614
• 摩尔折射率: 76.5714 cm^3
• 极化性: 27.703321 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.69
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5