dimethyl(1-{3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]phenyl}ethyl)amine

• ChemBase编号: 792723
• 分子式: C16H24N4
• 平均质量: 272.38856
• 单一同位素质量: 272.20009679
• SMILES: n1c(n[nH]c1CC(C)C)c1cc(C(N(C)C)C)ccc1
• Canonical SMILES: CC(Cc1[nH]nc(n1)c1cccc(c1)C(N(C)C)C)C
• InChI: InChI=1S/C16H24N4/c1-11(2)9-15-17-16(19-18-15)14-8-6-7-13(10-14)12(3)20(4)5/h6-8,10-12H,9H2,1-5H3,(H,17,18,19)
• InChIKey: ATBGMVUVBIGBQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(1-{3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]phenyl}ethyl)amine
• IUPAC传统名: dimethyl(1-{3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]phenyl}ethyl)amine
• 别名: 1-[3-(5-isobutyl-1H-1,2,4-triazol-3-yl)phenyl]-N,N-dimethylethanamine

理论计算性质

JChem

• Acid pKa: 10.47432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.55928874
• LogD (pH = 7.4): 2.1353393
• Log P: 3.7318096
• 摩尔折射率: 95.5093 cm^3
• 极化性: 32.735718 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -3.33
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5