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

• ChemBase编号: 308895
• 分子式: C8H13N3
• 平均质量: 151.20892
• 单一同位素质量: 151.11094743
• SMILES: n1[nH]c(c2c1CCC2)CNC
• Canonical SMILES: CNCc1[nH]nc2c1CCC2
• InChI: InChI=1S/C8H13N3/c1-9-5-8-6-3-2-4-7(6)10-11-8/h9H,2-5H2,1H3,(H,10,11)
• InChIKey: PTIKSLFKWXZDSH-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
• IUPAC传统名: {2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amine
• 别名: N-methyl-1-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)methanamine

登记号

• CAS号: 893638-31-8
• MDL号: MFCD08361799

理论计算性质

• 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