2-fluoro-5-{[3-(1H-pyrazol-1-yl)phenyl]methyl}benzamide

• ChemBase编号: 338630
• 分子式: C17H14FN3O
• 平均质量: 295.3109632
• 单一同位素质量: 295.1120903
• SMILES: c1(C(=O)N)c(ccc(c1)Cc1cc(n2nccc2)ccc1)F
• Canonical SMILES: NC(=O)c1cc(ccc1F)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H14FN3O/c18-16-6-5-13(11-15(16)17(19)22)9-12-3-1-4-14(10-12)21-8-2-7-20-21/h1-8,10-11H,9H2,(H2,19,22)
• InChIKey: YCNZHLFXLWXNEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-5-{[3-(1H-pyrazol-1-yl)phenyl]methyl}benzamide
• IUPAC传统名: 2-fluoro-5-{[3-(pyrazol-1-yl)phenyl]methyl}benzamide
• 别名: 2-fluoro-5-[3-(1H-pyrazol-1-yl)benzyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.789379
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1441433
• LogD (pH = 7.4): 3.1442015
• Log P: 3.1442006
• 摩尔折射率: 83.4517 cm^3
• 极化性: 31.243418 Å^3
• 极化表面积: 60.91 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: 2
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.52
• 极化表面积: 60.91 Å^2
• 可自由旋转的化学键: 4