2-[(4-bromo-1H-pyrazol-1-yl)methyl]-1-(difluoromethyl)-1H-imidazole

• ChemBase编号: 275086
• 分子式: C8H7BrF2N4
• 平均质量: 277.0687864
• 单一同位素质量: 275.98221468
• SMILES: n1(c(Cn2ncc(c2)Br)ncc1)C(F)F
• Canonical SMILES: Brc1cnn(c1)Cc1nccn1C(F)F
• InChI: InChI=1S/C8H7BrF2N4/c9-6-3-13-14(4-6)5-7-12-1-2-15(7)8(10)11/h1-4,8H,5H2
• InChIKey: ZRNPHAWYKFIYBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-bromo-1H-pyrazol-1-yl)methyl]-1-(difluoromethyl)-1H-imidazole
• IUPAC传统名: 2-[(4-bromopyrazol-1-yl)methyl]-1-(difluoromethyl)imidazole
• 别名: 2-[(4-bromo-1H-pyrazol-1-yl)methyl]-1-(difluoromethyl)-1H-imidazole

登记号

• MDL号: MFCD12780059
• PubChem SID: 164330996
• PubChem CID: 53534840

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4879314
• LogD (pH = 7.4): 1.9842892
• Log P: 1.9994624
• 摩尔折射率: 64.3842 cm^3
• 极化性: 19.873953 Å^3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 79 - 81°C
• 疏水性(logP): 1.312

产品相关信息

• 纯度: 95%