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

• ChemBase编号: 745677
• 分子式: C12H14N4OS2
• 平均质量: 294.39576
• 单一同位素质量: 294.06090309
• SMILES: n1(c(nnc1CNC(=O)c1sccc1)SC)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)c2cccs2)nnc1SC
• InChI: InChI=1S/C12H14N4OS2/c1-3-6-16-10(14-15-12(16)18-2)8-13-11(17)9-5-4-7-19-9/h3-5,7H,1,6,8H2,2H3,(H,13,17)
• InChIKey: SBVUNDFSVNSRRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methylsulfanyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: N-{[5-(methylsulfanyl)-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl]methyl}thiophene-2-carboxamide
• 别名: N-{[4-allyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.980229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9465263
• LogD (pH = 7.4): 1.9465541
• Log P: 1.9465544
• 摩尔折射率: 80.3252 cm^3
• 极化性: 29.43629 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -3.91
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5