2-[3-cyclopropyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]-1,1,1-trifluoropropan-2-ol

• ChemBase编号: 405975
• 分子式: C17H15F3N4O
• 平均质量: 348.3224096
• 单一同位素质量: 348.11979578
• SMILES: c1(n(nc(n1)C1CC1)c1c2ncccc2ccc1)C(C(F)(F)F)(O)C
• Canonical SMILES: FC(C(c1nc(nn1c1cccc2c1nccc2)C1CC1)(O)C)(F)F
• InChI: InChI=1S/C17H15F3N4O/c1-16(25,17(18,19)20)15-22-14(11-7-8-11)23-24(15)12-6-2-4-10-5-3-9-21-13(10)12/h2-6,9,11,25H,7-8H2,1H3
• InChIKey: ZGVOUIZKJUJUNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-cyclopropyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]-1,1,1-trifluoropropan-2-ol
• IUPAC传统名: 2-[5-cyclopropyl-2-(quinolin-8-yl)-1,2,4-triazol-3-yl]-1,1,1-trifluoropropan-2-ol
• 别名: 2-(3-cyclopropyl-1-quinolin-8-yl-1H-1,2,4-triazol-5-yl)-1,1,1-trifluoropropan-2-ol

理论计算性质

JChem

• Acid pKa: 9.76704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5003033
• LogD (pH = 7.4): 3.5006757
• Log P: 3.5025635
• 摩尔折射率: 85.5903 cm^3
• 极化性: 33.166904 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.12
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 3