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

• ChemBase编号: 368066
• 分子式: C20H17FN6
• 平均质量: 360.3875832
• 单一同位素质量: 360.14987279
• SMILES: n1(ncc(c1)CN(c1nc(cnn1)c1ccccc1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(c1nncc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H17FN6/c1-26(20-24-19(12-22-25-20)16-5-3-2-4-6-16)13-15-11-23-27(14-15)18-9-7-17(21)8-10-18/h2-12,14H,13H2,1H3
• InChIKey: KJHCTFKTJZBPCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8427348
• LogD (pH = 7.4): 3.842863
• Log P: 3.8428648
• 摩尔折射率: 104.9151 cm^3
• 极化性: 39.750935 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 4.08
• LOG S: -5.45
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5