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

• ChemBase编号: 406555
• 分子式: C19H16FN7O
• 平均质量: 377.3750432
• 单一同位素质量: 377.14003639
• SMILES: c1(c(nc([nH]1)CNC(=O)Cn1ncnc1)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)Cn1ncnc1
• InChI: InChI=1S/C19H16FN7O/c20-14-5-3-4-13(8-14)18-19(15-6-1-2-7-22-15)26-16(25-18)9-23-17(28)10-27-12-21-11-24-27/h1-8,11-12H,9-10H2,(H,23,28)(H,25,26)
• InChIKey: IRHHZXHZODDTHU-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}-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-(1,2,4-triazol-1-yl)acetamide
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.892601
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1722881
• LogD (pH = 7.4): 1.1991768
• Log P: 1.1996546
• 摩尔折射率: 111.2988 cm^3
• 极化性: 40.04316 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.21
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6