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

• ChemBase编号: 397965
• 分子式: C22H21FN4O2
• 平均质量: 392.4261432
• 单一同位素质量: 392.16485415
• SMILES: c1(c(nc([nH]1)CNC(=O)CC1C(=O)CCC1)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: O=C(CC1CCCC1=O)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C22H21FN4O2/c23-16-7-3-6-15(11-16)21-22(17-8-1-2-10-24-17)27-19(26-21)13-25-20(29)12-14-5-4-9-18(14)28/h1-3,6-8,10-11,14H,4-5,9,12-13H2,(H,25,29)(H,26,27)
• InChIKey: JOYHCLOFYPFOMO-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-(2-oxocyclopentyl)acetamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-(2-oxocyclopentyl)acetamide
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-2-(2-oxocyclopentyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.912891
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.690861
• LogD (pH = 7.4): 2.7175543
• Log P: 2.7180238
• 摩尔折射率: 105.566 cm^3
• 极化性: 43.0753 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: 1.99
• LOG S: -3.76
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6