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

• ChemBase编号: 478271
• 分子式: C13H16N4OS2
• 平均质量: 308.42234
• 单一同位素质量: 308.07655315
• SMILES: n1(c(nnc1CNC(=O)c1c(ccs1)C)SC)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)c2sccc2C)nnc1SC
• InChI: InChI=1S/C13H16N4OS2/c1-4-6-17-10(15-16-13(17)19-3)8-14-12(18)11-9(2)5-7-20-11/h4-5,7H,1,6,8H2,2-3H3,(H,14,18)
• InChIKey: RQPDZMLWTUSAFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-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: 3-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}-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.618935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4599476
• LogD (pH = 7.4): 2.4599755
• Log P: 2.459976
• 摩尔折射率: 85.3664 cm^3
• 极化性: 31.187765 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: 0.71
• LOG S: -4.32
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5