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

• ChemBase编号: 490063
• 分子式: C12H11ClFN7
• 平均质量: 307.7140432
• 单一同位素质量: 307.07484929
• SMILES: c1(n(nc(n1)C)c1cc(c(cc1)F)Cl)[C@@H](n1nnnc1)C
• Canonical SMILES: Cc1nn(c(n1)[C@@H](n1cnnn1)C)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C12H11ClFN7/c1-7(20-6-15-18-19-20)12-16-8(2)17-21(12)9-3-4-11(14)10(13)5-9/h3-7H,1-2H3/t7-/m0/s1
• InChIKey: RDLBCTQVHOLNKW-ZETCQYMHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2782645
• LogD (pH = 7.4): 2.2783043
• Log P: 2.2783048
• 摩尔折射率: 89.1495 cm^3
• 极化性: 28.243183 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.38
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 3