N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 712782
• 分子式: C13H12F4N4O
• 平均质量: 316.2541928
• 单一同位素质量: 316.0947239
• SMILES: C(c1c(CNC(=O)CCn2ncnc2)cc(cc1)F)(F)(F)F
• Canonical SMILES: O=C(CCn1cncn1)NCc1cc(F)ccc1C(F)(F)F
• InChI: InChI=1S/C13H12F4N4O/c14-10-1-2-11(13(15,16)17)9(5-10)6-19-12(22)3-4-21-8-18-7-20-21/h1-2,5,7-8H,3-4,6H2,(H,19,22)
• InChIKey: CDCZJMXKRDPIOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-[5-fluoro-2-(trifluoromethyl)benzyl]-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.769434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5910963
• LogD (pH = 7.4): 1.5913346
• Log P: 1.5913392
• 摩尔折射率: 82.4411 cm^3
• 极化性: 25.492006 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.49
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5