N-[(5-fluoro-2-methylphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

• ChemBase编号: 544196
• 分子式: C18H14F4N4
• 平均质量: 362.3241728
• 单一同位素质量: 362.11545935
• SMILES: C(c1ccc(c2nc(nnc2)NCc2c(ccc(c2)F)C)cc1)(F)(F)F
• Canonical SMILES: Fc1ccc(c(c1)CNc1nncc(n1)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C18H14F4N4/c1-11-2-7-15(19)8-13(11)9-23-17-25-16(10-24-26-17)12-3-5-14(6-4-12)18(20,21)22/h2-8,10H,9H2,1H3,(H,23,25,26)
• InChIKey: IJKQYOYRNHVQDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-2-methylphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• IUPAC传统名: N-[(5-fluoro-2-methylphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• 别名: N-(5-fluoro-2-methylbenzyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 12.876127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5129337
• LogD (pH = 7.4): 4.513047
• Log P: 4.51305
• 摩尔折射率: 93.3335 cm^3
• 极化性: 33.634964 Å^3
• 极化表面积: 50.7 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: 3
• 质子供体: 1
• Log P: 4.86
• LOG S: -6.36
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4