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

• ChemBase编号: 352050
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(ncnn1CC)C(NCc1cc(c(c(c1)C)OC(=O)C)C)C
• Canonical SMILES: CCn1ncnc1C(NCc1cc(C)c(c(c1)C)OC(=O)C)C
• InChI: InChI=1S/C17H24N4O2/c1-6-21-17(19-10-20-21)13(4)18-9-15-7-11(2)16(12(3)8-15)23-14(5)22/h7-8,10,13,18H,6,9H2,1-5H3
• InChIKey: HSPDPVUKVTUTNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.043734
• LogD (pH = 7.4): 2.458944
• Log P: 2.6302507
• 摩尔折射率: 101.7804 cm^3
• 极化性: 34.4552 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -1.74
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7