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

• ChemBase编号: 583708
• 分子式: C19H15FN6O
• 平均质量: 362.3604032
• 单一同位素质量: 362.12913735
• SMILES: c1(c(nc([nH]1)CNC(=O)c1ncc[nH]1)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)c1[nH]ccn1
• InChI: InChI=1S/C19H15FN6O/c20-13-5-3-4-12(10-13)16-17(14-6-1-2-7-21-14)26-15(25-16)11-24-19(27)18-22-8-9-23-18/h1-10H,11H2,(H,22,23)(H,24,27)(H,25,26)
• InChIKey: YBRMMBQAAWBFBH-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}-1H-imidazole-2-carboxamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-1H-imidazole-2-carboxamide
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.819994
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8674438
• LogD (pH = 7.4): 1.8950292
• Log P: 1.8969886
• 摩尔折射率: 96.8249 cm^3
• 极化性: 38.882954 Å^3
• 极化表面积: 99.35 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: 2.53
• LOG S: -4.0
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5