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

• ChemBase编号: 310344
• 分子式: C16H17N5
• 平均质量: 279.33968
• 单一同位素质量: 279.14839557
• SMILES: c1(n(nnn1)c1c(C)cccc1)C(c1ccccc1)NC
• Canonical SMILES: CNC(c1nnnn1c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C16H17N5/c1-12-8-6-7-11-14(12)21-16(18-19-20-21)15(17-2)13-9-4-3-5-10-13/h3-11,15,17H,1-2H3
• InChIKey: ARRSSNICHKPBLZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 400747-21-9
• MDL号: MFCD01821143

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5379717
• LogD (pH = 7.4): 2.931537
• Log P: 3.0920362
• 摩尔折射率: 84.967 cm^3
• 极化性: 32.239674 Å^3
• 极化表面积: 55.63 Å^2