N-[1-(2,5-difluorophenyl)cyclopropyl]-2-(1H-imidazol-2-yl)benzamide

• ChemBase编号: 479653
• 分子式: C19H15F2N3O
• 平均质量: 339.3387064
• 单一同位素质量: 339.11831856
• SMILES: C1(c2c(ccc(c2)F)F)(NC(=O)c2c(c3ncc[nH]3)cccc2)CC1
• Canonical SMILES: Fc1ccc(c(c1)C1(CC1)NC(=O)c1ccccc1c1ncc[nH]1)F
• InChI: InChI=1S/C19H15F2N3O/c20-12-5-6-16(21)15(11-12)19(7-8-19)24-18(25)14-4-2-1-3-13(14)17-22-9-10-23-17/h1-6,9-11H,7-8H2,(H,22,23)(H,24,25)
• InChIKey: XBPGMZJXBMVUHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-difluorophenyl)cyclopropyl]-2-(1H-imidazol-2-yl)benzamide
• IUPAC传统名: N-[1-(2,5-difluorophenyl)cyclopropyl]-2-(1H-imidazol-2-yl)benzamide
• 别名: N-[1-(2,5-difluorophenyl)cyclopropyl]-2-(1H-imidazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.355056
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7870367
• LogD (pH = 7.4): 3.334101
• Log P: 3.3530726
• 摩尔折射率: 100.2357 cm^3
• 极化性: 33.96758 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.49
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4