5-{4-[2-fluoro-6-(propan-2-yloxy)phenyl]phenyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 728504
• 分子式: C16H15FN4O
• 平均质量: 298.3149032
• 单一同位素质量: 298.12298934
• SMILES: n1n[nH]c(n1)c1ccc(c2c(OC(C)C)cccc2F)cc1
• Canonical SMILES: CC(Oc1cccc(c1c1ccc(cc1)c1[nH]nnn1)F)C
• InChI: InChI=1S/C16H15FN4O/c1-10(2)22-14-5-3-4-13(17)15(14)11-6-8-12(9-7-11)16-18-20-21-19-16/h3-10H,1-2H3,(H,18,19,20,21)
• InChIKey: KSPQEIUGSIWJGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[2-fluoro-6-(propan-2-yloxy)phenyl]phenyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-[4-(2-fluoro-6-isopropoxyphenyl)phenyl]-1H-1,2,3,4-tetrazole
• 别名: 5-(2'-fluoro-6'-isopropoxybiphenyl-4-yl)-1H-tetrazole

理论计算性质

JChem

• Acid pKa: 4.279522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5616286
• LogD (pH = 7.4): 2.060628
• Log P: 3.6594448
• 摩尔折射率: 94.4034 cm^3
• 极化性: 32.46311 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.25
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4