2-{5-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}phenol

• ChemBase编号: 687054
• 分子式: C16H14F3N5O
• 平均质量: 349.3104696
• 单一同位素质量: 349.11504475
• SMILES: c1(nc(nn1CC(F)(F)F)C1CC1)c1cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: Oc1ccccc1c1n[nH]c(c1)c1nc(nn1CC(F)(F)F)C1CC1
• InChI: InChI=1S/C16H14F3N5O/c17-16(18,19)8-24-15(20-14(23-24)9-5-6-9)12-7-11(21-22-12)10-3-1-2-4-13(10)25/h1-4,7,9,25H,5-6,8H2,(H,21,22)
• InChIKey: RQRRMFFNPAJBIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}phenol
• IUPAC传统名: 2-{5-[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1H-pyrazol-3-yl}phenol
• 别名: 2-{5-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.004166
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8461246
• LogD (pH = 7.4): 3.8356242
• Log P: 3.8462908
• 摩尔折射率: 107.0208 cm^3
• 极化性: 32.426815 Å^3
• 极化表面积: 79.62 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: 4
• 质子供体: 2
• Log P: 1.88
• LOG S: -2.77
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5