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

• ChemBase编号: 356040
• 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)C1CNCC1)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)C1CCNC1
• InChI: InChI=1S/C20H20FN5O/c21-15-5-3-4-13(10-15)18-19(16-6-1-2-8-23-16)26-17(25-18)12-24-20(27)14-7-9-22-11-14/h1-6,8,10,14,22H,7,9,11-12H2,(H,24,27)(H,25,26)
• InChIKey: DOQTXAWDSBCJHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.0560465
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6630323
• LogD (pH = 7.4): -1.2669333
• Log P: 1.1922462
• 摩尔折射率: 99.399 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: 1.93
• LOG S: -3.51
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5