1-[(2-chloro-6-fluorophenyl)methyl]-5-[5-(methoxymethyl)furan-2-yl]-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 413465
• 分子式: C16H15ClFN3O2
• 平均质量: 335.7606032
• 单一同位素质量: 335.08368264
• SMILES: c1(n(nc(n1)C)Cc1c(Cl)cccc1F)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)c1nc(nn1Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C16H15ClFN3O2/c1-10-19-16(15-7-6-11(23-15)9-22-2)21(20-10)8-12-13(17)4-3-5-14(12)18/h3-7H,8-9H2,1-2H3
• InChIKey: FBMLMYPNFZACTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-6-fluorophenyl)methyl]-5-[5-(methoxymethyl)furan-2-yl]-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 1-[(2-chloro-6-fluorophenyl)methyl]-5-[5-(methoxymethyl)furan-2-yl]-3-methyl-1,2,4-triazole
• 别名: 1-(2-chloro-6-fluorobenzyl)-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): 3.4167652
• LogD (pH = 7.4): 3.4167697
• Log P: 3.4167697
• 摩尔折射率: 107.3308 cm^3
• 极化性: 32.495983 Å^3
• 极化表面积: 53.08 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: 0
• Log P: 2.35
• LOG S: -3.65
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5