N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-hydroxy-3-methylbutanamide

• ChemBase编号: 857525
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1(c(nc([nH]1)CNC(=O)C(C(C)C)O)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)C(C(C)C)O
• InChI: InChI=1S/C20H21FN4O2/c1-12(2)19(26)20(27)23-11-16-24-17(13-6-5-7-14(21)10-13)18(25-16)15-8-3-4-9-22-15/h3-10,12,19,26H,11H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: HIHWBQMTQHPLED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.896511
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3955896
• LogD (pH = 7.4): 2.4222765
• Log P: 2.4227507
• 摩尔折射率: 98.9141 cm^3
• 极化性: 40.66795 Å^3
• 极化表面积: 90.9 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: 3
• Log P: 3.32
• LOG S: -4.72
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6