1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethanamine dihydrochloride

• ChemBase编号: 310234
• 分子式: C7H13Cl2N3
• 平均质量: 210.10422
• 单一同位素质量: 209.04865279
• SMILES: n1[nH]c2c(c1CN)CCC2.Cl.Cl
• Canonical SMILES: NCc1n[nH]c2c1CCC2.Cl.Cl
• InChI: InChI=1S/C7H11N3.2ClH/c8-4-7-5-2-1-3-6(5)9-10-7;;/h1-4,8H2,(H,9,10);2*1H
• InChIKey: UDMOHPTUFHIQGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethanamine dihydrochloride
• IUPAC传统名: 1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethanamine dihydrochloride
• 别名: (1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amine dihydrochloride

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.3894613
• LogD (pH = 7.4): -0.7576682
• Log P: 0.25644934
• 摩尔折射率: 40.6093 cm^3
• 极化性: 15.137149 Å^3
• 极化表面积: 54.7 Å^2