3-[1-(2-methoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylpropanamide

• ChemBase编号: 580158
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1(c(nc(n1)CC(C)C)CCC(=O)N(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1CCC(=O)N(C)C)CC(C)C
• InChI: InChI=1S/C18H26N4O2/c1-13(2)12-16-19-17(10-11-18(23)21(3)4)22(20-16)14-8-6-7-9-15(14)24-5/h6-9,13H,10-12H2,1-5H3
• InChIKey: HTRPDTFOTSZJGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylpropanamide
• IUPAC传统名: 3-[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropanamide
• 别名: 3-[3-isobutyl-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7002618
• LogD (pH = 7.4): 2.7002878
• Log P: 2.7002883
• 摩尔折射率: 95.4075 cm^3
• 极化性: 36.744076 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.67
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7