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

• ChemBase编号: 597560
• 分子式: C18H18N8
• 平均质量: 346.38912
• 单一同位素质量: 346.16544262
• SMILES: n1n(cc(n1)CN(Cc1cc(c2nnn[nH]2)ccc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1nnn(c1)c1ccccc1)Cc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C18H18N8/c1-25(11-14-6-5-7-15(10-14)18-20-22-23-21-18)12-16-13-26(24-19-16)17-8-3-2-4-9-17/h2-10,13H,11-12H2,1H3,(H,20,21,22,23)
• InChIKey: IUSHFVBRISXIDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2418976
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.82384974
• LogD (pH = 7.4): 1.0563021
• Log P: 0.7654738
• 摩尔折射率: 112.772 cm^3
• 极化性: 38.50397 Å^3
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.15
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 6