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

• ChemBase编号: 574675
• 分子式: C21H16FN5O2
• 平均质量: 389.3824432
• 单一同位素质量: 389.128803
• SMILES: c1(c(nc([nH]1)CNC(=O)c1ncc(cc1)O)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Oc1ccc(nc1)C(=O)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C21H16FN5O2/c22-14-5-3-4-13(10-14)19-20(16-6-1-2-9-23-16)27-18(26-19)12-25-21(29)17-8-7-15(28)11-24-17/h1-11,28H,12H2,(H,25,29)(H,26,27)
• InChIKey: JXQDTNPKZXGTKR-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-hydroxypyridine-2-carboxamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-5-hydroxypyridine-2-carboxamide
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-5-hydroxypyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.833621
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.4733932
• LogD (pH = 7.4): 2.3690453
• Log P: 2.5025263
• 摩尔折射率: 103.8449 cm^3
• 极化性: 41.770145 Å^3
• 极化表面积: 103.79 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: 3.23
• LOG S: -4.8
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 5