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

• ChemBase编号: 579657
• 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)c1cc([nH]n1)N)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)c1n[nH]c(c1)N
• InChI: InChI=1S/C19H16FN7O/c20-12-5-3-4-11(8-12)17-18(13-6-1-2-7-22-13)25-16(24-17)10-23-19(28)14-9-15(21)27-26-14/h1-9H,10H2,(H,23,28)(H,24,25)(H3,21,26,27)
• InChIKey: HXWLRHZHQYFYEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-1H-pyrazole-3-carboxamide
• 别名: 5-amino-N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.725861
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.5610739
• LogD (pH = 7.4): 1.5859779
• Log P: 1.5883131
• 摩尔折射率: 101.662 cm^3
• 极化性: 40.012264 Å^3
• 极化表面积: 125.37 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: 4
• Log P: 1.29
• LOG S: -3.05
• 极化表面积: 125.37 Å^2
• 可自由旋转的化学键: 5