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

• ChemBase编号: 552681
• 分子式: C17H17ClFN3O3
• 平均质量: 365.7865832
• 单一同位素质量: 365.09424732
• SMILES: c1(n(nc(n1)CCOC)Cc1c(Cl)cccc1F)c1oc(cc1)OC
• Canonical SMILES: COCCc1nc(n(n1)Cc1c(F)cccc1Cl)c1ccc(o1)OC
• InChI: InChI=1S/C17H17ClFN3O3/c1-23-9-8-15-20-17(14-6-7-16(24-2)25-14)22(21-15)10-11-12(18)4-3-5-13(11)19/h3-7H,8-10H2,1-2H3
• InChIKey: KXKWRBXYCXLOLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-6-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-(5-methoxyfuran-2-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-[(2-chloro-6-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-(5-methoxyfuran-2-yl)-1,2,4-triazole
• 别名: 1-(2-chloro-6-fluorobenzyl)-3-(2-methoxyethyl)-5-(5-methoxy-2-furyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4691942
• LogD (pH = 7.4): 3.4691973
• Log P: 3.4691973
• 摩尔折射率: 112.7555 cm^3
• 极化性: 35.052536 Å^3
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.37
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 7