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

• ChemBase编号: 363937
• 分子式: C19H17FN4O2
• 平均质量: 352.3622832
• 单一同位素质量: 352.13355402
• SMILES: c1(c(nc([nH]1)CNC(=O)C(=O)CC)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: CCC(=O)C(=O)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C19H17FN4O2/c1-2-15(25)19(26)22-11-16-23-17(12-6-5-7-13(20)10-12)18(24-16)14-8-3-4-9-21-14/h3-10H,2,11H2,1H3,(H,22,26)(H,23,24)
• InChIKey: CTOCKOYMYXHLPV-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-oxobutanamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-oxobutanamide
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-2-oxobutanamide

理论计算性质

JChem

• Acid pKa: 10.809353
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7463458
• LogD (pH = 7.4): 2.7729936
• Log P: 2.7734947
• 摩尔折射率: 93.6953 cm^3
• 极化性: 38.277843 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 2.58
• LOG S: -3.97
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6