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

• ChemBase编号: 592715
• 分子式: C20H17FN6O
• 平均质量: 376.3869832
• 单一同位素质量: 376.14478741
• SMILES: c1(c(nc([nH]1)CNC(=O)c1nn(cc1)C)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)c1ccn(n1)C
• InChI: InChI=1S/C20H17FN6O/c1-27-10-8-16(26-27)20(28)23-12-17-24-18(13-5-4-6-14(21)11-13)19(25-17)15-7-2-3-9-22-15/h2-11H,12H2,1H3,(H,23,28)(H,24,25)
• InChIKey: PBKORASPBNOQAE-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}-1-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-1-methylpyrazole-3-carboxamide
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-1-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.915365
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4244733
• LogD (pH = 7.4): 2.4511554
• Log P: 2.4516242
• 摩尔折射率: 112.9243 cm^3
• 极化性: 40.63666 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.46
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5