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

• ChemBase编号: 350516
• 分子式: C19H17FN4O
• 平均质量: 336.3628832
• 单一同位素质量: 336.1386394
• SMILES: c1(c(nc([nH]1)CNC(=O)C1CC1)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)C1CC1
• InChI: InChI=1S/C19H17FN4O/c20-14-5-3-4-13(10-14)17-18(15-6-1-2-9-21-15)24-16(23-17)11-22-19(25)12-7-8-12/h1-6,9-10,12H,7-8,11H2,(H,22,25)(H,23,24)
• InChIKey: ZFVVUISALRRJCS-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}cyclopropanecarboxamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}cyclopropanecarboxamide
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 10.91201
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.536373
• LogD (pH = 7.4): 2.5630658
• Log P: 2.5635355
• 摩尔折射率: 91.1216 cm^3
• 极化性: 37.48425 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.77
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5