2-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase编号: 668258
• 分子式: C14H9F4N3O
• 平均质量: 311.2343728
• 单一同位素质量: 311.0681748
• SMILES: c1(=O)n(ncn2c1ccc2)Cc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: Fc1cc(Cn2ncn3c(c2=O)ccc3)cc(c1)C(F)(F)F
• InChI: InChI=1S/C14H9F4N3O/c15-11-5-9(4-10(6-11)14(16,17)18)7-21-13(22)12-2-1-3-20(12)8-19-21/h1-6,8H,7H2
• InChIKey: HGKRELOTVIKOEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC传统名: 2-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}pyrrolo[1,2-d][1,2,4]triazin-1-one
• 别名: 2-[3-fluoro-5-(trifluoromethyl)benzyl]pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6744578
• LogD (pH = 7.4): 2.6746132
• Log P: 2.6746151
• 摩尔折射率: 71.0046 cm^3
• 极化性: 25.15566 Å^3
• 极化表面积: 37.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.07
• 极化表面积: 39.3 Å^2
• 可自由旋转的化学键: 3