[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl][(2-methoxyphenyl)methyl]propylamine

• ChemBase编号: 550748
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(ncnn1CC)CN(Cc1c(OC)cccc1)CCC
• Canonical SMILES: CCCN(Cc1ncnn1CC)Cc1ccccc1OC
• InChI: InChI=1S/C16H24N4O/c1-4-10-19(12-16-17-13-18-20(16)5-2)11-14-8-6-7-9-15(14)21-3/h6-9,13H,4-5,10-12H2,1-3H3
• InChIKey: SHYPPBLRQSBJKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-1,2,4-triazol-5-yl)methyl][(2-methoxyphenyl)methyl]propylamine
• IUPAC传统名: [(2-ethyl-1,2,4-triazol-3-yl)methyl][(2-methoxyphenyl)methyl]propylamine
• 别名: N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-(2-methoxybenzyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7327061
• LogD (pH = 7.4): 2.5039897
• Log P: 2.5320897
• 摩尔折射率: 97.1022 cm^3
• 极化性: 32.697803 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -2.73
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8