2-[1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-1H-pyrazol-4-yl]ethan-1-ol

• ChemBase编号: 831090
• 分子式: C17H16F3N3O2
• 平均质量: 351.3230496
• 单一同位素质量: 351.11946143
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)Cn1ncc(c1)CCO
• Canonical SMILES: OCCc1cnn(c1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H16F3N3O2/c1-11-15(10-23-9-12(5-6-24)8-21-23)22-16(25-11)13-3-2-4-14(7-13)17(18,19)20/h2-4,7-9,24H,5-6,10H2,1H3
• InChIKey: KGRKWKFTMQGTBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-1H-pyrazol-4-yl]ethan-1-ol
• IUPAC传统名: 2-[1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)pyrazol-4-yl]ethanol
• 别名: 2-[1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-1H-pyrazol-4-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.740971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.772335
• LogD (pH = 7.4): 2.7724326
• Log P: 2.7724338
• 摩尔折射率: 107.5571 cm^3
• 极化性: 31.853743 Å^3
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.96
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 5