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

• ChemBase编号: 850848
• 分子式: C16H21N7
• 平均质量: 311.38484
• 单一同位素质量: 311.18584371
• SMILES: n1n[nH]c(n1)c1cc(CN(Cc2n(ccn2)CCC)C)ccc1
• Canonical SMILES: CCCn1ccnc1CN(Cc1cccc(c1)c1nnn[nH]1)C
• InChI: InChI=1S/C16H21N7/c1-3-8-23-9-7-17-15(23)12-22(2)11-13-5-4-6-14(10-13)16-18-20-21-19-16/h4-7,9-10H,3,8,11-12H2,1-2H3,(H,18,19,20,21)
• InChIKey: WWHQRVVGYBGWKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 0.07510773
• 摩尔折射率: 103.0266 cm^3
• 极化性: 34.559513 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 4.3419704
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.038802844
• LogD (pH = 7.4): 0.30400375

Provided by Chembridge

• Log P: 2.43
• LOG S: -2.54
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1