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

• ChemBase编号: 741933
• 分子式: C17H15N5O
• 平均质量: 305.3339
• 单一同位素质量: 305.12766013
• SMILES: n1nn(cc1c1cc(c2occc2)ccc1)CCc1nc[nH]c1
• Canonical SMILES: c1cc(cc(c1)c1ccco1)c1nnn(c1)CCc1c[nH]cn1
• InChI: InChI=1S/C17H15N5O/c1-3-13(9-14(4-1)17-5-2-8-23-17)16-11-22(21-20-16)7-6-15-10-18-12-19-15/h1-5,8-12H,6-7H2,(H,18,19)
• InChIKey: QQMSBFZVSSDNBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.373588
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8417292
• LogD (pH = 7.4): 2.6154928
• Log P: 2.6852655
• 摩尔折射率: 97.3543 cm^3
• 极化性: 34.98695 Å^3
• 极化表面积: 72.53 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: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.6
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 5