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

• ChemBase编号: 310087
• 分子式: C9H11N5
• 平均质量: 189.21714
• 单一同位素质量: 189.10144538
• SMILES: n1n[nH]c(n1)c1cc(CNC)ccc1
• Canonical SMILES: CNCc1cccc(c1)c1[nH]nnn1
• InChI: InChI=1S/C9H11N5/c1-10-6-7-3-2-4-8(5-7)9-11-13-14-12-9/h2-5,10H,6H2,1H3,(H,11,12,13,14)
• InChIKey: CMSDVXHISHLDKS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD20502943

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9647031
• LogD (pH = 7.4): -0.9409801
• Log P: -0.94193524
• 摩尔折射率: 66.6682 cm^3
• 极化性: 20.866278 Å^3
• 极化表面积: 66.49 Å^2