2-{1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,3-triazol-4-yl}quinoline

• ChemBase编号: 427982
• 分子式: C17H17N7
• 平均质量: 319.36378
• 单一同位素质量: 319.15454358
• SMILES: c1(nnn(c1)CCc1n(cnn1)CC)c1nc2c(cc1)cccc2
• Canonical SMILES: CCn1cnnc1CCn1nnc(c1)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C17H17N7/c1-2-23-12-18-21-17(23)9-10-24-11-16(20-22-24)15-8-7-13-5-3-4-6-14(13)19-15/h3-8,11-12H,2,9-10H2,1H3
• InChIKey: XPRNDLDRGKXKKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,3-triazol-4-yl}quinoline
• IUPAC传统名: 2-{1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1,2,3-triazol-4-yl}quinoline
• 别名: 2-{1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,3-triazol-4-yl}quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1322966
• LogD (pH = 7.4): 2.133016
• Log P: 2.1330254
• 摩尔折射率: 103.0872 cm^3
• 极化性: 36.512 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.65
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5