N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-(pyrazin-2-yl)propanamide

• ChemBase编号: 588525
• 分子式: C15H13F4N3O
• 平均质量: 327.2768328
• 单一同位素质量: 327.09947493
• SMILES: C(c1cc(c(cc1)F)CNC(=O)CCc1nccnc1)(F)(F)F
• Canonical SMILES: O=C(CCc1cnccn1)NCc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C15H13F4N3O/c16-13-3-1-11(15(17,18)19)7-10(13)8-22-14(23)4-2-12-9-20-5-6-21-12/h1,3,5-7,9H,2,4,8H2,(H,22,23)
• InChIKey: YNQGPDCDXOWGOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-(pyrazin-2-yl)propanamide
• IUPAC传统名: N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-(pyrazin-2-yl)propanamide
• 别名: N-[2-fluoro-5-(trifluoromethyl)benzyl]-3-(2-pyrazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.770813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6558863
• LogD (pH = 7.4): 1.6558892
• Log P: 1.6558908
• 摩尔折射率: 74.7506 cm^3
• 极化性: 27.632591 Å^3
• 极化表面积: 54.88 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: 1.62
• LOG S: -4.28
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5