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

• ChemBase编号: 347158
• 分子式: C14H17N7
• 平均质量: 283.33168
• 单一同位素质量: 283.15454358
• SMILES: n1n[nH]c(n1)c1cc(CN(Cc2nc([nH]c2)C)C)ccc1
• Canonical SMILES: CN(Cc1c[nH]c(n1)C)Cc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C14H17N7/c1-10-15-7-13(16-10)9-21(2)8-11-4-3-5-12(6-11)14-17-19-20-18-14/h3-7H,8-9H2,1-2H3,(H,15,16)(H,17,18,19,20)
• InChIKey: VSBQPMGFJNIDEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-methyl-1H-imidazol-4-yl)methyl]{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• IUPAC传统名: methyl[(2-methyl-1H-imidazol-4-yl)methyl]{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• 别名: N-methyl-1-(2-methyl-1H-imidazol-4-yl)-N-[3-(1H-tetrazol-5-yl)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 4.009533
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0984007
• LogD (pH = 7.4): -0.79785115
• Log P: -1.0570949
• 摩尔折射率: 93.4488 cm^3
• 极化性: 30.87876 Å^3
• 极化表面积: 86.38 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: 2
• Log P: 0.68
• LOG S: -0.84
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 5