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

• ChemBase编号: 505632
• 分子式: C17H19FN6
• 平均质量: 326.3713632
• 单一同位素质量: 326.16552286
• SMILES: c1(nc(c2c(F)cccc2)cnn1)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(c1nncc(n1)c1ccccc1F)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H19FN6/c1-11-13(12(2)22-21-11)8-9-24(3)17-20-16(10-19-23-17)14-6-4-5-7-15(14)18/h4-7,10H,8-9H2,1-3H3,(H,21,22)
• InChIKey: UVVJQYDUORIKFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.273233
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6771321
• LogD (pH = 7.4): 2.6807761
• Log P: 2.6808228
• 摩尔折射率: 94.737 cm^3
• 极化性: 34.77992 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 2.46
• LOG S: -4.43
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5