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

• ChemBase编号: 314585
• 分子式: C16H17FN6
• 平均质量: 312.3447832
• 单一同位素质量: 312.14987279
• SMILES: c1(nc(c2c(F)cccc2)cnn1)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(c1nncc(n1)c1ccccc1F)C
• InChI: InChI=1S/C16H17FN6/c1-22(8-7-12-9-19-23(2)11-12)16-20-15(10-18-21-16)13-5-3-4-6-14(13)17/h3-6,9-11H,7-8H2,1-2H3
• InChIKey: KMOPOHDZIUYMCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenyl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(2-fluorophenyl)-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazin-3-amine
• 别名: 5-(2-fluorophenyl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-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): 2.473422
• LogD (pH = 7.4): 2.4735656
• Log P: 2.4735675
• 摩尔折射率: 100.2118 cm^3
• 极化性: 33.01838 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: 2.04
• LOG S: -3.9
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5