3,3,3-trifluoro-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}propanamide

• ChemBase编号: 713762
• 分子式: C18H14F4N4O
• 平均质量: 378.3235728
• 单一同位素质量: 378.11037397
• SMILES: c1(c(nc([nH]1)CNC(=O)CC(F)(F)F)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: O=C(CC(F)(F)F)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C18H14F4N4O/c19-12-5-3-4-11(8-12)16-17(13-6-1-2-7-23-13)26-14(25-16)10-24-15(27)9-18(20,21)22/h1-8H,9-10H2,(H,24,27)(H,25,26)
• InChIKey: VCYFRKKOCCUETH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}propanamide
• IUPAC传统名: 3,3,3-trifluoro-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}propanamide
• 别名: 3,3,3-trifluoro-N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 8.819735
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.821263
• LogD (pH = 7.4): 2.8339016
• Log P: 2.8487022
• 摩尔折射率: 89.2818 cm^3
• 极化性: 35.556244 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 3.42
• LOG S: -4.88
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5