1-(2-{1-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}ethyl)-5-methyl-1H-1,2,3,4-tetrazole

• ChemBase编号: 731656
• 分子式: C13H13ClFN7
• 平均质量: 321.7406232
• 单一同位素质量: 321.09049935
• SMILES: n1nn(c(n1)C)CCc1n(Cc2c(Cl)cccc2F)ncn1
• Canonical SMILES: Fc1cccc(c1Cn1ncnc1CCn1nnnc1C)Cl
• InChI: InChI=1S/C13H13ClFN7/c1-9-18-19-20-21(9)6-5-13-16-8-17-22(13)7-10-11(14)3-2-4-12(10)15/h2-4,8H,5-7H2,1H3
• InChIKey: OTVZGOZPYKGTBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}ethyl)-5-methyl-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-(2-{2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl}ethyl)-5-methyl-1,2,3,4-tetrazole
• 别名: 1-{2-[1-(2-chloro-6-fluorobenzyl)-1H-1,2,4-triazol-5-yl]ethyl}-5-methyl-1H-tetrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7224779
• LogD (pH = 7.4): 1.7229824
• Log P: 1.7229888
• 摩尔折射率: 104.3256 cm^3
• 极化性: 29.269728 Å^3
• 极化表面积: 74.31 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: 5
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.06
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5