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

• ChemBase编号: 454850
• 分子式: C18H14FN7O
• 平均质量: 363.3484632
• 单一同位素质量: 363.12438632
• SMILES: c1(c(nc([nH]1)CNC(=O)c1ncn[nH]1)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)c1[nH]ncn1
• InChI: InChI=1S/C18H14FN7O/c19-12-5-3-4-11(8-12)15-16(13-6-1-2-7-20-13)25-14(24-15)9-21-18(27)17-22-10-23-26-17/h1-8,10H,9H2,(H,21,27)(H,24,25)(H,22,23,26)
• InChIKey: HHAVSYMFWNDLEW-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-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2H-1,2,4-triazole-3-carboxamide
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.1934605
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5270483
• LogD (pH = 7.4): 0.54012203
• Log P: 1.5258029
• 摩尔折射率: 96.7316 cm^3
• 极化性: 38.001553 Å^3
• 极化表面积: 112.24 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: 5
• 质子供体: 3
• Log P: 1.87
• LOG S: -3.45
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 5