[3-({[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]amino}methyl)-2,4,6-trimethylphenyl]methyl acetate

• ChemBase编号: 688461
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(ncnn1CC)C(NCc1c(c(c(cc1C)C)COC(=O)C)C)C
• Canonical SMILES: CCn1ncnc1C(NCc1c(C)cc(c(c1C)COC(=O)C)C)C
• InChI: InChI=1S/C19H28N4O2/c1-7-23-19(21-11-22-23)15(5)20-9-17-12(2)8-13(3)18(14(17)4)10-25-16(6)24/h8,11,15,20H,7,9-10H2,1-6H3
• InChIKey: GKMIAGNYMHOZLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-({[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]amino}methyl)-2,4,6-trimethylphenyl]methyl acetate
• IUPAC传统名: [3-({[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]amino}methyl)-2,4,6-trimethylphenyl]methyl acetate
• 别名: 3-({[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]amino}methyl)-2,4,6-trimethylbenzyl acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4207336
• LogD (pH = 7.4): 2.9573927
• Log P: 3.2101867
• 摩尔折射率: 111.6566 cm^3
• 极化性: 38.073784 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.64
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8