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

• ChemBase编号: 742392
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: c1(c(nc([nH]1)CNC(=O)CCCN)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: NCCCC(=O)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C19H20FN5O/c20-14-6-3-5-13(11-14)18-19(15-7-1-2-10-22-15)25-16(24-18)12-23-17(26)8-4-9-21/h1-3,5-7,10-11H,4,8-9,12,21H2,(H,23,26)(H,24,25)
• InChIKey: SIFINSHBVWZEJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.962763
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6601335
• LogD (pH = 7.4): -1.0732859
• Log P: 1.0455456
• 摩尔折射率: 96.5365 cm^3
• 极化性: 39.74247 Å^3
• 极化表面积: 96.69 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 3
• Log P: 1.76
• LOG S: -3.28
• 极化表面积: 96.69 Å^2