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

• ChemBase编号: 383075
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1c(c(n(c1)CCCc1nnn[nH]1)c1cc(c(cc1)C)OC)c1ccccc1
• Canonical SMILES: COc1cc(ccc1C)c1n(CCCc2nnn[nH]2)cnc1c1ccccc1
• InChI: InChI=1S/C21H22N6O/c1-15-10-11-17(13-18(15)28-2)21-20(16-7-4-3-5-8-16)22-14-27(21)12-6-9-19-23-25-26-24-19/h3-5,7-8,10-11,13-14H,6,9,12H2,1-2H3,(H,23,24,25,26)
• InChIKey: HHNQOQNXDUOKKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.2953777
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.971499
• LogD (pH = 7.4): 2.074813
• Log P: 3.0093653
• 摩尔折射率: 110.8464 cm^3
• 极化性: 43.36832 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: 3.1
• LOG S: -4.58
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7