1-(4,5-dihydro-1H-imidazol-2-yl)-3,5-dimethyl-1H-pyrazole hydrobromide

• ChemBase编号: 81156
• 分子式: C8H13BrN4
• 平均质量: 245.11962
• 单一同位素质量: 244.03235844
• SMILES: n1(C2=NCCN2)nc(C)cc1C.Br
• Canonical SMILES: Cc1nn(c(c1)C)C1=NCCN1.Br
• InChI: InChI=1S/C8H12N4.BrH/c1-6-5-7(2)12(11-6)8-9-3-4-10-8;/h5H,3-4H2,1-2H3,(H,9,10);1H
• InChIKey: HDUOMQKYHVVNSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,5-dihydro-1H-imidazol-2-yl)-3,5-dimethyl-1H-pyrazole hydrobromide
• IUPAC传统名: 1-(4,5-dihydro-1H-imidazol-2-yl)-3,5-dimethylpyrazole hydrobromide
• 别名: 1-(4,5-dihydro-1H-imidazol-2-yl)-3,5-dimethyl-1H-pyrazole hydrobromide

登记号

• CAS号: 132369-02-9
• MDL号: MFCD00053026
• PubChem SID: 162068275
• PubChem CID: 2777000

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3588023
• LogD (pH = 7.4): -2.0848691
• Log P: 0.05174691
• 摩尔折射率: 57.93 cm^3
• 极化性: 17.322886 Å^3
• 极化表面积: 42.21 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true