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

• ChemBase编号: 481488
• 分子式: C18H12F4N4O2
• 平均质量: 392.3070928
• 单一同位素质量: 392.08963852
• SMILES: C(c1cc(cc(c1)CNc1nc(c2cc3c(OCO3)cc2)cnn1)F)(F)(F)F
• Canonical SMILES: Fc1cc(CNc2nncc(n2)c2ccc3c(c2)OCO3)cc(c1)C(F)(F)F
• InChI: InChI=1S/C18H12F4N4O2/c19-13-4-10(3-12(6-13)18(20,21)22)7-23-17-25-14(8-24-26-17)11-1-2-15-16(5-11)28-9-27-15/h1-6,8H,7,9H2,(H,23,25,26)
• InChIKey: HPNJFNLFMYLVCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.887018
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6227424
• LogD (pH = 7.4): 3.6228595
• Log P: 3.6228623
• 摩尔折射率: 94.0592 cm^3
• 极化性: 34.48273 Å^3
• 极化表面积: 69.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.1
• LOG S: -5.51
• 极化表面积: 69.16 Å^2
• 可自由旋转的化学键: 4