5-(3-{2-[4-(trifluoromethoxy)phenyl]-1H-imidazol-1-yl}propyl)-1H-1,2,3,4-tetrazole

• ChemBase编号: 432030
• 分子式: C14H13F3N6O
• 平均质量: 338.2878296
• 单一同位素质量: 338.11029373
• SMILES: n1n[nH]c(n1)CCCn1c(ncc1)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)c1nccn1CCCc1nnn[nH]1)(F)F
• InChI: InChI=1S/C14H13F3N6O/c15-14(16,17)24-11-5-3-10(4-6-11)13-18-7-9-23(13)8-1-2-12-19-21-22-20-12/h3-7,9H,1-2,8H2,(H,19,20,21,22)
• InChIKey: CXMLPBDZGDJCLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{2-[4-(trifluoromethoxy)phenyl]-1H-imidazol-1-yl}propyl)-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-(3-{2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl}propyl)-1H-1,2,3,4-tetrazole
• 别名: 5-(3-{2-[4-(trifluoromethoxy)phenyl]-1H-imidazol-1-yl}propyl)-1H-tetrazole

理论计算性质

JChem

• Acid pKa: 5.035824
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.956855
• LogD (pH = 7.4): 1.5521286
• Log P: 1.8672464
• 摩尔折射率: 87.736 cm^3
• 极化性: 29.339634 Å^3
• 极化表面积: 81.51 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: 1
• Log P: 2.1
• LOG S: -3.46
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7