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

• ChemBase编号: 385359
• 分子式: C20H20FN5O
• 平均质量: 365.4041032
• 单一同位素质量: 365.16518851
• SMILES: c1(c(nc([nH]1)CNC(=O)[C@H]1NCCC1)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)[C@@H]1CCCN1
• InChI: InChI=1S/C20H20FN5O/c21-14-6-3-5-13(11-14)18-19(15-7-1-2-9-22-15)26-17(25-18)12-24-20(27)16-8-4-10-23-16/h1-3,5-7,9,11,16,23H,4,8,10,12H2,(H,24,27)(H,25,26)/t16-/m0/s1
• InChIKey: PNRPLUSDXQNOTH-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrrolidine-2-carboxamide
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.943534
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3233012
• LogD (pH = 7.4): -0.439069
• Log P: 1.6485649
• 摩尔折射率: 99.143 cm^3
• 极化性: 40.853207 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: 2.0
• LOG S: -3.57
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5