N,N-diethyl-1-(2-methoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 408738
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(n(nc(n1)CC(C)C)c1c(OC)cccc1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nc(nn1c1ccccc1OC)CC(C)C)CC
• InChI: InChI=1S/C18H26N4O2/c1-6-21(7-2)18(23)17-19-16(12-13(3)4)20-22(17)14-10-8-9-11-15(14)24-5/h8-11,13H,6-7,12H2,1-5H3
• InChIKey: ZICQHXDBDICNNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-(2-methoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N,N-diethyl-2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole-3-carboxamide
• 别名: N,N-diethyl-3-isobutyl-1-(2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3605907
• LogD (pH = 7.4): 3.360591
• Log P: 3.360591
• 摩尔折射率: 96.3041 cm^3
• 极化性: 36.540173 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: 3.27
• LOG S: -4.4
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7