2-{3-[(3,4-dimethoxyphenyl)methyl]-5-(2,5-dimethylfuran-3-yl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 533039
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(c2nc(nn2CCO)Cc2cc(c(cc2)OC)OC)c(oc(c1)C)C
• Canonical SMILES: OCCn1nc(nc1c1cc(oc1C)C)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C19H23N3O4/c1-12-9-15(13(2)26-12)19-20-18(21-22(19)7-8-23)11-14-5-6-16(24-3)17(10-14)25-4/h5-6,9-10,23H,7-8,11H2,1-4H3
• InChIKey: YBOWAQCGANAYDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3,4-dimethoxyphenyl)methyl]-5-(2,5-dimethylfuran-3-yl)-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{3-[(3,4-dimethoxyphenyl)methyl]-5-(2,5-dimethylfuran-3-yl)-1,2,4-triazol-1-yl}ethanol
• 别名: 2-[3-(3,4-dimethoxybenzyl)-5-(2,5-dimethyl-3-furyl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.383998
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4514997
• LogD (pH = 7.4): 2.4515212
• Log P: 2.4515214
• 摩尔折射率: 120.6149 cm^3
• 极化性: 37.55283 Å^3
• 极化表面积: 82.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.2
• 极化表面积: 82.54 Å^2
• 可自由旋转的化学键: 7