N-methyl-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)cyclohexan-1-amine

• ChemBase编号: 310345
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: c1(n(nnn1)c1ccccc1)C1(NC)CCCCC1
• Canonical SMILES: CNC1(CCCCC1)c1nnnn1c1ccccc1
• InChI: InChI=1S/C14H19N5/c1-15-14(10-6-3-7-11-14)13-16-17-18-19(13)12-8-4-2-5-9-12/h2,4-5,8-9,15H,3,6-7,10-11H2,1H3
• InChIKey: JHKJQNQWOPHABW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)cyclohexan-1-amine
• IUPAC传统名: N-methyl-1-(1-phenyl-1,2,3,4-tetrazol-5-yl)cyclohexan-1-amine
• 别名: N-methyl-1-(1-phenyl-1H-tetrazol-5-yl)cyclohexanamine

登记号

• CAS号: 400746-92-1
• MDL号: MFCD01821139

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17882612
• LogD (pH = 7.4): 1.9132164
• Log P: 2.669603
• 摩尔折射率: 76.6219 cm^3
• 极化性: 29.348684 Å^3
• 极化表面积: 55.63 Å^2