{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amine dihydrochloride

• ChemBase编号: 45326
• 分子式: C8H15Cl2N3
• 平均质量: 224.1308
• 单一同位素质量: 223.06430286
• SMILES: n1[nH]c(c2c1CCC2)CNC.Cl.Cl
• Canonical SMILES: CNCc1[nH]nc2c1CCC2.Cl.Cl
• InChI: InChI=1S/C8H13N3.2ClH/c1-9-5-8-6-3-2-4-7(6)10-11-8;;/h9H,2-5H2,1H3,(H,10,11);2*1H
• InChIKey: IRMSOCTZENKSHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amine dihydrochloride
• IUPAC传统名: {2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amine dihydrochloride
• 别名: N-Methyl-1-(2,4,5,6-tetrahydrocyclopenta[c]-pyrazol-3-yl)methanamine dihydrochloride

登记号

• MDL号: MFCD13248801
• PubChem SID: 162050089
• PubChem CID: 44236859

理论计算性质

• Acid pKa: 15.676105
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.276674
• LogD (pH = 7.4): -0.66837156
• Log P: 0.63738126
• 摩尔折射率: 45.3283 cm^3
• 极化性: 16.977411 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false