3-(3,4-difluorophenyl)-N-[2-(pyrazin-2-yl)ethyl]propanamide

• ChemBase编号: 571361
• 分子式: C15H15F2N3O
• 平均质量: 291.2959064
• 单一同位素质量: 291.11831856
• SMILES: c1(c(ccc(c1)CCC(=O)NCCc1nccnc1)F)F
• Canonical SMILES: O=C(CCc1ccc(c(c1)F)F)NCCc1cnccn1
• InChI: InChI=1S/C15H15F2N3O/c16-13-3-1-11(9-14(13)17)2-4-15(21)20-6-5-12-10-18-7-8-19-12/h1,3,7-10H,2,4-6H2,(H,20,21)
• InChIKey: ZTPROTIXCHKLCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-N-[2-(pyrazin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(3,4-difluorophenyl)-N-[2-(pyrazin-2-yl)ethyl]propanamide
• 别名: 3-(3,4-difluorophenyl)-N-[2-(2-pyrazinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.77411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3653085
• LogD (pH = 7.4): 1.3653128
• Log P: 1.3653129
• 摩尔折射率: 73.5943 cm^3
• 极化性: 27.939085 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: 0.88
• LOG S: -3.78
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6