1-[5-amino-1-(propan-2-yl)-1H-pyrazol-4-yl]-2,2,2-trifluoro-1-(1-methyl-1H-imidazol-2-yl)ethan-1-ol

• ChemBase编号: 252569
• 分子式: C12H16F3N5O
• 平均质量: 303.2835496
• 单一同位素质量: 303.13069482
• SMILES: c1(C(c2n(ccn2)C)(C(F)(F)F)O)c(n(nc1)C(C)C)N
• Canonical SMILES: Cn1ccnc1C(C(F)(F)F)(c1cnn(c1N)C(C)C)O
• InChI: InChI=1S/C12H16F3N5O/c1-7(2)20-9(16)8(6-18-20)11(21,12(13,14)15)10-17-4-5-19(10)3/h4-7,21H,16H2,1-3H3
• InChIKey: MYWVYNCSNZHVRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-amino-1-(propan-2-yl)-1H-pyrazol-4-yl]-2,2,2-trifluoro-1-(1-methyl-1H-imidazol-2-yl)ethan-1-ol
• IUPAC传统名: 1-(5-amino-1-isopropylpyrazol-4-yl)-2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethanol
• 别名: 1-(5-amino-1-isopropyl-1H-pyrazol-4-yl)-2,2,2-trifluoro-1-(1-methyl-1H-imidazol-2-yl)ethanol

登记号

• MDL号: MFCD08518214
• PubChem SID: 164308479
• PubChem CID: 16227299

理论计算性质

• LogD (pH = 7.4): 0.65762854
• Log P: 0.6746406
• 摩尔折射率: 82.0506 cm^3
• 极化性: 25.652655 Å^3
• 极化表面积: 81.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.928047
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.47709674

分子性质

理化性质

• 疏水性(logP): -0.04

产品相关信息

• 纯度: 95%