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

• ChemBase编号: 701252
• 分子式: C18H18FN5O
• 平均质量: 339.3668232
• 单一同位素质量: 339.14953844
• SMILES: c1(c(nc([nH]1)CNC(=O)N(C)C)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)N(C)C
• InChI: InChI=1S/C18H18FN5O/c1-24(2)18(25)21-11-15-22-16(12-6-5-7-13(19)10-12)17(23-15)14-8-3-4-9-20-14/h3-10H,11H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: ZMFNYUIKKRSLBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.914695
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8704339
• LogD (pH = 7.4): 1.8970776
• Log P: 1.8975459
• 摩尔折射率: 92.1925 cm^3
• 极化性: 37.502426 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.2
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4