1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethan-1-amine

• ChemBase编号: 307499
• 分子式: C9H16N4
• 平均质量: 180.25014
• 单一同位素质量: 180.13749653
• SMILES: n1(c(nnc1)C(N)C)C1CCCC1
• Canonical SMILES: CC(c1nncn1C1CCCC1)N
• InChI: InChI=1S/C9H16N4/c1-7(10)9-12-11-6-13(9)8-4-2-3-5-8/h6-8H,2-5,10H2,1H3
• InChIKey: VUTRVRLUSOBYCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethan-1-amine
• IUPAC传统名: 1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethanamine
• 别名: 1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethanamine

登记号

• MDL号: MFCD08691602

理论计算性质

• 极化性: 19.867964 Å^3
• 极化表面积: 56.73 Å^2
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2622993
• LogD (pH = 7.4): -0.58094144
• Log P: 0.2404012
• 摩尔折射率: 52.8332 cm^3