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

• ChemBase编号: 836517
• 分子式: C20H18N6
• 平均质量: 342.39712
• 单一同位素质量: 342.15929461
• SMILES: c1([nH]nc(c1)CNc1nc(c2c(C)cccc2)cnn1)c1ccccc1
• Canonical SMILES: Cc1ccccc1c1cnnc(n1)NCc1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C20H18N6/c1-14-7-5-6-10-17(14)19-13-22-26-20(23-19)21-12-16-11-18(25-24-16)15-8-3-2-4-9-15/h2-11,13H,12H2,1H3,(H,24,25)(H,21,23,26)
• InChIKey: FIUKPTSXLASYQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.360767
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4452183
• LogD (pH = 7.4): 3.445334
• Log P: 3.445382
• 摩尔折射率: 105.3223 cm^3
• 极化性: 40.772438 Å^3
• 极化表面积: 79.38 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: 4
• 质子供体: 2
• Log P: 3.78
• LOG S: -5.71
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5