4-(3,4-dimethoxyphenyl)-3-(3-methylthiophen-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 433451
• 分子式: C15H15N3O3S
• 平均质量: 317.3629
• 单一同位素质量: 317.08341236
• SMILES: c1(n(c(=O)[nH]n1)c1cc(c(cc1)OC)OC)c1c(ccs1)C
• Canonical SMILES: COc1cc(ccc1OC)n1c(=O)[nH]nc1c1sccc1C
• InChI: InChI=1S/C15H15N3O3S/c1-9-6-7-22-13(9)14-16-17-15(19)18(14)10-4-5-11(20-2)12(8-10)21-3/h4-8H,1-3H3,(H,17,19)
• InChIKey: YMALJPBOVNSOFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-dimethoxyphenyl)-3-(3-methylthiophen-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-(3,4-dimethoxyphenyl)-5-(3-methyl-2-thienyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.21724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2868338
• LogD (pH = 7.4): 3.2808425
• Log P: 3.2869108
• 摩尔折射率: 83.3679 cm^3
• 极化性: 31.431852 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.36
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 4