1-{[5-(4-fluorophenyl)furan-2-yl]methyl}-4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazole

• ChemBase编号: 760547
• 分子式: C17H14FN5O
• 平均质量: 323.3243632
• 单一同位素质量: 323.11823831
• SMILES: c1(nnn(c1)Cc1oc(cc1)c1ccc(cc1)F)c1n(ccn1)C
• Canonical SMILES: Fc1ccc(cc1)c1ccc(o1)Cn1nnc(c1)c1nccn1C
• InChI: InChI=1S/C17H14FN5O/c1-22-9-8-19-17(22)15-11-23(21-20-15)10-14-6-7-16(24-14)12-2-4-13(18)5-3-12/h2-9,11H,10H2,1H3
• InChIKey: GOGNOFJVQBORLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(4-fluorophenyl)furan-2-yl]methyl}-4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-{[5-(4-fluorophenyl)furan-2-yl]methyl}-4-(1-methylimidazol-2-yl)-1,2,3-triazole
• 别名: 1-{[5-(4-fluorophenyl)-2-furyl]methyl}-4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9619682
• LogD (pH = 7.4): 3.0297534
• Log P: 3.0307047
• 摩尔折射率: 108.1331 cm^3
• 极化性: 33.937595 Å^3
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.98
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 4