N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

• ChemBase编号: 690948
• 分子式: C18H19F3N6
• 平均质量: 376.3788696
• 单一同位素质量: 376.1623293
• SMILES: c1([nH]nc(c1)CNc1nc(c2ccc(C(F)(F)F)cc2)cnn1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)CNc1nncc(n1)c1ccc(cc1)C(F)(F)F)(C)C
• InChI: InChI=1S/C18H19F3N6/c1-17(2,3)15-8-13(25-26-15)9-22-16-24-14(10-23-27-16)11-4-6-12(7-5-11)18(19,20)21/h4-8,10H,9H2,1-3H3,(H,25,26)(H,22,24,27)
• InChIKey: JDFIJQCAZPTOPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• IUPAC传统名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• 别名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 11.878539
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.707411
• LogD (pH = 7.4): 3.7076235
• Log P: 3.7076402
• 摩尔折射率: 99.7845 cm^3
• 极化性: 36.272545 Å^3
• 极化表面积: 79.38 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: 2
• Log P: 3.97
• LOG S: -6.35
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5