2-(1H-imidazol-2-yl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 484428
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c2c(C(=O)NCC3CN(CC(C)C)CC3)cccc2)ncc[nH]1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccccc1c1ncc[nH]1)C
• InChI: InChI=1S/C19H26N4O/c1-14(2)12-23-10-7-15(13-23)11-22-19(24)17-6-4-3-5-16(17)18-20-8-9-21-18/h3-6,8-9,14-15H,7,10-13H2,1-2H3,(H,20,21)(H,22,24)
• InChIKey: LNILUHSGFWPIJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-2-yl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 2-(1H-imidazol-2-yl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 2-(1H-imidazol-2-yl)-N-[(1-isobutylpyrrolidin-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.357146
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7188485
• LogD (pH = 7.4): -0.17678511
• Log P: 2.2825606
• 摩尔折射率: 107.403 cm^3
• 极化性: 37.62471 Å^3
• 极化表面积: 61.02 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: 1.81
• LOG S: -3.13
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6