2-fluoro-N-methyl-2-phenyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 816703
• 分子式: C19H18FN3O
• 平均质量: 323.3641232
• 单一同位素质量: 323.14339043
• SMILES: C(=O)(N(Cc1ccc(n2nccc2)cc1)C)C(c1ccccc1)F
• Canonical SMILES: O=C(C(c1ccccc1)F)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C19H18FN3O/c1-22(19(24)18(20)16-6-3-2-4-7-16)14-15-8-10-17(11-9-15)23-13-5-12-21-23/h2-13,18H,14H2,1H3
• InChIKey: CHFVVVZGEYQPJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-methyl-2-phenyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-fluoro-N-methyl-2-phenyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-fluoro-N-methyl-2-phenyl-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2375715
• LogD (pH = 7.4): 3.2376277
• Log P: 3.2376285
• 摩尔折射率: 91.6016 cm^3
• 极化性: 35.24092 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.25
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5