2-(2-{1-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-imidazol-2-yl}phenoxy)ethan-1-ol

• ChemBase编号: 567397
• 分子式: C18H16F3N3O2
• 平均质量: 363.3337496
• 单一同位素质量: 363.11946143
• SMILES: n1(c(c2c(OCCO)cccc2)ncc1)C(C(F)(F)F)c1ncccc1
• Canonical SMILES: OCCOc1ccccc1c1nccn1C(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C18H16F3N3O2/c19-18(20,21)16(14-6-3-4-8-22-14)24-10-9-23-17(24)13-5-1-2-7-15(13)26-12-11-25/h1-10,16,25H,11-12H2
• InChIKey: HYSUETMBPZCOGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-imidazol-2-yl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(2-{1-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]imidazol-2-yl}phenoxy)ethanol
• 别名: 2-{2-[1-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-1H-imidazol-2-yl]phenoxy}ethanol

理论计算性质

JChem

• Acid pKa: 15.102129
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6374288
• LogD (pH = 7.4): 3.002466
• Log P: 3.010774
• 摩尔折射率: 98.8955 cm^3
• 极化性: 33.90645 Å^3
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.1
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 7