2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethan-1-amine

• ChemBase编号: 306713
• 分子式: C9H15N3
• 平均质量: 165.2355
• 单一同位素质量: 165.1265975
• SMILES: n1[nH]c(c2c1CCCC2)CCN
• Canonical SMILES: NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C9H15N3/c10-6-5-9-7-3-1-2-4-8(7)11-12-9/h1-6,10H2,(H,11,12)
• InChIKey: LGBZUOMTQQXJOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethan-1-amine
• IUPAC传统名: 2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethanamine
• 别名: 2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethanamine

登记号

• CAS号: 806597-38-6
• MDL号: MFCD20491789

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.3048728
• LogD (pH = 7.4): -1.6404638
• Log P: 0.70932925
• 摩尔折射率: 50.0201 cm^3
• 极化性: 18.742418 Å^3
• 极化表面积: 54.7 Å^2