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

• ChemBase编号: 547872
• 分子式: C13H16N4OS2
• 平均质量: 308.42234
• 单一同位素质量: 308.07655315
• SMILES: n1(c(nnc1CNC(=O)c1sc(cc1)C)SC)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)c2ccc(s2)C)nnc1SC
• InChI: InChI=1S/C13H16N4OS2/c1-4-7-17-11(15-16-13(17)19-3)8-14-12(18)10-6-5-9(2)20-10/h4-6H,1,7-8H2,2-3H3,(H,14,18)
• InChIKey: ROCBJRLOOVELKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.394806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.592387
• LogD (pH = 7.4): 2.5924149
• Log P: 2.5924153
• 摩尔折射率: 85.3815 cm^3
• 极化性: 31.19138 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: 1.11
• LOG S: -4.53
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5