3-(butan-2-yl)-1-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}urea

• ChemBase编号: 768603
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c1(c(nc([nH]1)CNC(=O)NC(CC)C)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: CCC(NC(=O)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1)C
• InChI: InChI=1S/C20H22FN5O/c1-3-13(2)24-20(27)23-12-17-25-18(14-7-6-8-15(21)11-14)19(26-17)16-9-4-5-10-22-16/h4-11,13H,3,12H2,1-2H3,(H,25,26)(H2,23,24,27)
• InChIKey: GGPPUFNWVDOFTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(butan-2-yl)-1-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}urea
• IUPAC传统名: 1-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-3-(sec-butyl)urea
• 别名: N-(sec-butyl)-N'-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 10.914651
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.9426632
• LogD (pH = 7.4): 2.9693067
• Log P: 2.9697752
• 摩尔折射率: 100.9872 cm^3
• 极化性: 41.189728 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.56
• LOG S: -4.92
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6