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

• ChemBase编号: 565888
• 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)[C@H]1NCCC1)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)[C@@H]1CCCN1
• InChI: InChI=1S/C21H23N5O/c1-14-7-9-15(10-8-14)19-20(16-5-2-3-11-22-16)26-18(25-19)13-24-21(27)17-6-4-12-23-17/h2-3,5,7-11,17,23H,4,6,12-13H2,1H3,(H,24,27)(H,25,26)/t17-/m0/s1
• InChIKey: PKDZWOOBBXGMGL-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrrolidine-2-carboxamide
• 别名: N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.105635
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.9531525
• LogD (pH = 7.4): -0.06864379
• Log P: 2.0352998
• 摩尔折射率: 103.9678 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: 2.44
• LOG S: -3.92
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5