{[1-ethyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl](3-methylphenyl)methyl}dimethylamine

• ChemBase编号: 581559
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(nc(nn1CC)CCOC)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: COCCc1nn(c(n1)C(c1cccc(c1)C)N(C)C)CC
• InChI: InChI=1S/C17H26N4O/c1-6-21-17(18-15(19-21)10-11-22-5)16(20(3)4)14-9-7-8-13(2)12-14/h7-9,12,16H,6,10-11H2,1-5H3
• InChIKey: CPWJEYACGPQWIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-ethyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl](3-methylphenyl)methyl}dimethylamine
• IUPAC传统名: {[2-ethyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl](3-methylphenyl)methyl}dimethylamine
• 别名: 1-[1-ethyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-N,N-dimethyl-1-(3-methylphenyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0744724
• LogD (pH = 7.4): 2.9565058
• Log P: 2.994877
• 摩尔折射率: 101.9301 cm^3
• 极化性: 34.396904 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -2.75
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7