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

• ChemBase编号: 719375
• 分子式: C20H15FN6O2
• 平均质量: 390.3705032
• 单一同位素质量: 390.12405197
• SMILES: c1(c(nc([nH]1)CNC(=O)c1ncc(nc1)O)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Oc1ncc(nc1)C(=O)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C20H15FN6O2/c21-13-5-3-4-12(8-13)18-19(14-6-1-2-7-22-14)27-16(26-18)10-25-20(29)15-9-24-17(28)11-23-15/h1-9,11H,10H2,(H,24,28)(H,25,29)(H,26,27)
• InChIKey: UBWLWSUYHYNQLV-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}-5-hydroxypyrazine-2-carboxamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-5-hydroxypyrazine-2-carboxamide
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-5-hydroxypyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.680377
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.8521354
• LogD (pH = 7.4): 1.8767347
• Log P: 1.8793114
• 摩尔折射率: 102.0015 cm^3
• 极化性: 40.887283 Å^3
• 极化表面积: 116.68 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: 6
• 质子供体: 3
• Log P: 2.22
• LOG S: -3.94
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 5