1-(1-methyl-1H-imidazol-2-yl)-2-{[6-(trifluoromethyl)pyridin-2-yl]amino}ethan-1-ol

• ChemBase编号: 425572
• 分子式: C12H13F3N4O
• 平均质量: 286.2530296
• 单一同位素质量: 286.10414572
• SMILES: c1(n(ccn1)C)C(CNc1nc(C(F)(F)F)ccc1)O
• Canonical SMILES: OC(c1nccn1C)CNc1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C12H13F3N4O/c1-19-6-5-16-11(19)8(20)7-17-10-4-2-3-9(18-10)12(13,14)15/h2-6,8,20H,7H2,1H3,(H,17,18)
• InChIKey: GLDNHDOUXMYCFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-imidazol-2-yl)-2-{[6-(trifluoromethyl)pyridin-2-yl]amino}ethan-1-ol
• IUPAC传统名: 1-(1-methylimidazol-2-yl)-2-{[6-(trifluoromethyl)pyridin-2-yl]amino}ethanol
• 别名: 1-(1-methyl-1H-imidazol-2-yl)-2-{[6-(trifluoromethyl)-2-pyridinyl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 13.195809
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1584888
• LogD (pH = 7.4): 1.5035726
• Log P: 1.5112077
• 摩尔折射率: 67.8388 cm^3
• 极化性: 24.28579 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.04
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4