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

• ChemBase编号: 340431
• 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)N1CCCC1)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)N1CCCC1
• InChI: InChI=1S/C20H20FN5O/c21-15-7-5-6-14(12-15)18-19(16-8-1-2-9-22-16)25-17(24-18)13-23-20(27)26-10-3-4-11-26/h1-2,5-9,12H,3-4,10-11,13H2,(H,23,27)(H,24,25)
• InChIKey: VCMXLONIWITGPI-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-1-carboxamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrrolidine-1-carboxamide
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.914698
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2762313
• LogD (pH = 7.4): 2.302875
• Log P: 2.3033433
• 摩尔折射率: 99.7335 cm^3
• 极化性: 40.45747 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.4
• LOG S: -4.77
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4