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

• ChemBase编号: 431978
• 分子式: C17H19FN6
• 平均质量: 326.3713632
• 单一同位素质量: 326.16552286
• SMILES: n1(nc(cc1C)C)CC(Nc1nc(c2ccc(cc2)F)cnn1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)Nc1nncc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C17H19FN6/c1-11-8-13(3)24(23-11)10-12(2)20-17-21-16(9-19-22-17)14-4-6-15(18)7-5-14/h4-9,12H,10H2,1-3H3,(H,20,21,22)
• InChIKey: JTGSQDGDWGPVOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.841765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3712976
• LogD (pH = 7.4): 2.3743541
• Log P: 2.3743947
• 摩尔折射率: 104.8584 cm^3
• 极化性: 34.769882 Å^3
• 极化表面积: 68.52 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: 1
• Log P: 3.12
• LOG S: -5.23
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5