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

• ChemBase编号: 402374
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c1(c(nc([nH]1)CNC(=O)CC1C(=O)CCC1)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: O=C(CC1CCCC1=O)NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1
• InChI: InChI=1S/C23H24N4O2/c1-15-8-10-16(11-9-15)22-23(18-6-2-3-12-24-18)27-20(26-22)14-25-21(29)13-17-5-4-7-19(17)28/h2-3,6,8-12,17H,4-5,7,13-14H2,1H3,(H,25,29)(H,26,27)
• InChIKey: FEFXVNDCBMDMSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-(2-oxocyclopentyl)acetamide
• IUPAC传统名: N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-(2-oxocyclopentyl)acetamide
• 别名: N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-2-(2-oxocyclopentyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.084021
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0610406
• LogD (pH = 7.4): 3.0883045
• Log P: 3.0887432
• 摩尔折射率: 110.3908 cm^3
• 极化性: 45.225357 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: 2.43
• LOG S: -4.11
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6