5-{2-[5-(3,5-difluoro-4-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 541848
• 分子式: C19H16F2N6O
• 平均质量: 382.3667464
• 单一同位素质量: 382.1353656
• SMILES: n1c(c(n(c1)CCc1nnn[nH]1)c1cc(c(c(c1)F)OC)F)c1ccccc1
• Canonical SMILES: COc1c(F)cc(cc1F)c1n(cnc1c1ccccc1)CCc1nnn[nH]1
• InChI: InChI=1S/C19H16F2N6O/c1-28-19-14(20)9-13(10-15(19)21)18-17(12-5-3-2-4-6-12)22-11-27(18)8-7-16-23-25-26-24-16/h2-6,9-11H,7-8H2,1H3,(H,23,24,25,26)
• InChIKey: ILUWYZICTPDKMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.2407885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4219291
• LogD (pH = 7.4): 1.5478908
• Log P: 2.4950547
• 摩尔折射率: 101.483 cm^3
• 极化性: 39.04878 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.71
• LOG S: -5.16
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6