{[3-(1-butyl-3-methyl-1H-1,2,4-triazol-5-yl)phenyl]methyl}dimethylamine

• ChemBase编号: 490811
• 分子式: C16H24N4
• 平均质量: 272.38856
• 单一同位素质量: 272.20009679
• SMILES: c1(nc(nn1CCCC)C)c1cc(CN(C)C)ccc1
• Canonical SMILES: CCCCn1nc(nc1c1cccc(c1)CN(C)C)C
• InChI: InChI=1S/C16H24N4/c1-5-6-10-20-16(17-13(2)18-20)15-9-7-8-14(11-15)12-19(3)4/h7-9,11H,5-6,10,12H2,1-4H3
• InChIKey: LHPYFADYPDEHTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(1-butyl-3-methyl-1H-1,2,4-triazol-5-yl)phenyl]methyl}dimethylamine
• IUPAC传统名: {[3-(2-butyl-5-methyl-1,2,4-triazol-3-yl)phenyl]methyl}dimethylamine
• 别名: 1-[3-(1-butyl-3-methyl-1H-1,2,4-triazol-5-yl)phenyl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.18426678
• LogD (pH = 7.4): 1.8523185
• Log P: 3.4317122
• 摩尔折射率: 106.2778 cm^3
• 极化性: 32.646576 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.19
• LOG S: -2.9
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6