N-cyclopropyl-2-hydroxy-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 638692
• 分子式: C17H18F3N3O2
• 平均质量: 353.3389296
• 单一同位素质量: 353.13511149
• SMILES: C(=O)(N(Cc1n(ccn1)C)C1CC1)C(c1ccc(C(F)(F)F)cc1)O
• Canonical SMILES: O=C(N(C1CC1)Cc1nccn1C)C(c1ccc(cc1)C(F)(F)F)O
• InChI: InChI=1S/C17H18F3N3O2/c1-22-9-8-21-14(22)10-23(13-6-7-13)16(25)15(24)11-2-4-12(5-3-11)17(18,19)20/h2-5,8-9,13,15,24H,6-7,10H2,1H3
• InChIKey: DFMLLDGCQPBBCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-hydroxy-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: N-cyclopropyl-2-hydroxy-N-[(1-methylimidazol-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
• 别名: N-cyclopropyl-2-hydroxy-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.414553
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2339478
• LogD (pH = 7.4): 1.7648408
• Log P: 1.7825038
• 摩尔折射率: 85.2954 cm^3
• 极化性: 31.796434 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 1.48
• LOG S: -3.04
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5