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

• ChemBase编号: 430788
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: n1(c(nnc1CNC(=O)c1c(c(OC)ccc1)OC)SC)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)c2cccc(c2OC)OC)nnc1SC
• InChI: InChI=1S/C16H20N4O3S/c1-5-9-20-13(18-19-16(20)24-4)10-17-15(21)11-7-6-8-12(22-2)14(11)23-3/h5-8H,1,9-10H2,2-4H3,(H,17,21)
• InChIKey: YUMOBPMPLPDBAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.644742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7183022
• LogD (pH = 7.4): 1.71833
• Log P: 1.7183306
• 摩尔折射率: 96.3617 cm^3
• 极化性: 35.795177 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.57
• LOG S: -3.88
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 5