3-[3-cyclopropyl-1-(2-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-phenylpropan-1-one

• ChemBase编号: 336519
• 分子式: C20H18FN3O
• 平均质量: 335.3748232
• 单一同位素质量: 335.14339043
• SMILES: n1(nc(nc1CCC(=O)c1ccccc1)C1CC1)c1c(F)cccc1
• Canonical SMILES: O=C(c1ccccc1)CCc1nc(nn1c1ccccc1F)C1CC1
• InChI: InChI=1S/C20H18FN3O/c21-16-8-4-5-9-17(16)24-19(22-20(23-24)15-10-11-15)13-12-18(25)14-6-2-1-3-7-14/h1-9,15H,10-13H2
• InChIKey: AEHFBNKDOUIQCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-cyclopropyl-1-(2-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-phenylpropan-1-one
• IUPAC传统名: 3-[5-cyclopropyl-2-(2-fluorophenyl)-1,2,4-triazol-3-yl]-1-phenylpropan-1-one
• 别名: 3-[3-cyclopropyl-1-(2-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-phenylpropan-1-one

理论计算性质

JChem

• Acid pKa: 15.590632
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3335733
• LogD (pH = 7.4): 4.333595
• Log P: 4.3335953
• 摩尔折射率: 94.9849 cm^3
• 极化性: 36.06369 Å^3
• 极化表面积: 47.78 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: 3
• 质子供体: 0
• Log P: 3.87
• LOG S: -4.95
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 6