5-{3-[2-(2,3-difluoro-6-methoxyphenyl)-1H-imidazol-1-yl]propyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 742989
• 分子式: C14H14F2N6O
• 平均质量: 320.2973664
• 单一同位素质量: 320.11971554
• SMILES: c1(c2c(c(ccc2OC)F)F)n(ccn1)CCCc1nnn[nH]1
• Canonical SMILES: COc1ccc(c(c1c1nccn1CCCc1nnn[nH]1)F)F
• InChI: InChI=1S/C14H14F2N6O/c1-23-10-5-4-9(15)13(16)12(10)14-17-6-8-22(14)7-2-3-11-18-20-21-19-11/h4-6,8H,2-3,7H2,1H3,(H,18,19,20,21)
• InChIKey: PIBUJBDHVKUGDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(2,3-difluoro-6-methoxyphenyl)-1H-imidazol-1-yl]propyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-{3-[2-(2,3-difluoro-6-methoxyphenyl)imidazol-1-yl]propyl}-1H-1,2,3,4-tetrazole
• 别名: 5-{3-[2-(2,3-difluoro-6-methoxyphenyl)-1H-imidazol-1-yl]propyl}-1H-tetrazole

理论计算性质

JChem

• Acid pKa: 5.213938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1726962
• LogD (pH = 7.4): 0.27131057
• Log P: 1.2161851
• 摩尔折射率: 91.5617 cm^3
• 极化性: 29.440401 Å^3
• 极化表面积: 81.51 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: 1
• Log P: 0.55
• LOG S: -2.01
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6