1,3-dimethyl-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole

• ChemBase编号: 428153
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: c1(nc(nn1C)C)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nc(nn1C)C
• InChI: InChI=1S/C13H17N3O3/c1-8-14-13(16(2)15-8)9-6-10(17-3)12(19-5)11(7-9)18-4/h6-7H,1-5H3
• InChIKey: YMSORBNJFUBRMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole
• IUPAC传统名: 1,3-dimethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
• 别名: 1,3-dimethyl-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6481701
• LogD (pH = 7.4): 1.6482456
• Log P: 1.6482465
• 摩尔折射率: 93.2511 cm^3
• 极化性: 27.612774 Å^3
• 极化表面积: 58.4 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: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.85
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 4