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

• ChemBase编号: 515829
• 分子式: C17H18N8
• 平均质量: 334.37842
• 单一同位素质量: 334.16544262
• SMILES: c1(n(c2cc(c3nnn[nH]3)ccc2C)ccn1)c1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1c1nccn1c1cc(ccc1C)c1nnn[nH]1
• InChI: InChI=1S/C17H18N8/c1-3-8-24-9-6-18-16(24)17-19-7-10-25(17)14-11-13(5-4-12(14)2)15-20-22-23-21-15/h4-7,9-11H,3,8H2,1-2H3,(H,20,21,22,23)
• InChIKey: WVBDNDHNWFSHCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.6755385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8195012
• LogD (pH = 7.4): 1.3189969
• Log P: 2.1197798
• 摩尔折射率: 138.6009 cm^3
• 极化性: 36.362812 Å^3
• 极化表面积: 90.1 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: 3.83
• LOG S: -4.91
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 5