1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-[2-(furan-2-yl)phenyl]-1H-1,2,3-triazole

• ChemBase编号: 427394
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: c1(nnn(c1)CCc1n(cnn1)CC)c1c(c2occc2)cccc1
• Canonical SMILES: CCn1cnnc1CCn1nnc(c1)c1ccccc1c1ccco1
• InChI: InChI=1S/C18H18N6O/c1-2-23-13-19-21-18(23)9-10-24-12-16(20-22-24)14-6-3-4-7-15(14)17-8-5-11-25-17/h3-8,11-13H,2,9-10H2,1H3
• InChIKey: YWXVKXOWCPWWJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-[2-(furan-2-yl)phenyl]-1H-1,2,3-triazole
• IUPAC传统名: 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-4-[2-(furan-2-yl)phenyl]-1,2,3-triazole
• 别名: 1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-[2-(2-furyl)phenyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2962646
• LogD (pH = 7.4): 2.2969832
• Log P: 2.2969923
• 摩尔折射率: 107.065 cm^3
• 极化性: 37.699387 Å^3
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.34
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 6