N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 727444
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(c(nc([nH]1)CNC(=O)C1CNCC1)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)C1CCNC1
• InChI: InChI=1S/C21H23N5O/c1-14-5-7-15(8-6-14)19-20(17-4-2-3-10-23-17)26-18(25-19)13-24-21(27)16-9-11-22-12-16/h2-8,10,16,22H,9,11-13H2,1H3,(H,24,27)(H,25,26)
• InChIKey: HABKFLOWOPOODR-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}pyrrolidine-3-carboxamide
• IUPAC传统名: N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrrolidine-3-carboxamide
• 别名: N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.185068
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2928565
• LogD (pH = 7.4): -0.8963083
• Log P: 1.6304182
• 摩尔折射率: 104.2238 cm^3
• 极化性: 43.023746 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.37
• LOG S: -3.86
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5