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

• ChemBase编号: 574313
• 分子式: C15H14FN3O2
• 平均质量: 287.2889632
• 单一同位素质量: 287.10700492
• SMILES: c1(n(nc(n1)C)c1cc(F)ccc1)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)c1nc(nn1c1cccc(c1)F)C
• InChI: InChI=1S/C15H14FN3O2/c1-10-17-15(14-7-6-13(21-14)9-20-2)19(18-10)12-5-3-4-11(16)8-12/h3-8H,9H2,1-2H3
• InChIKey: QHDYFVNEZKINBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7783144
• LogD (pH = 7.4): 2.7783167
• Log P: 2.7783167
• 摩尔折射率: 87.3717 cm^3
• 极化性: 29.472599 Å^3
• 极化表面积: 53.08 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: 2.6
• LOG S: -3.52
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4