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

• ChemBase编号: 394421
• 分子式: C16H17FN6
• 平均质量: 312.3447832
• 单一同位素质量: 312.14987279
• SMILES: c1(c(n(nc1)C)C)C(Nc1nc(c2cc(F)ccc2)cnn1)C
• Canonical SMILES: Fc1cccc(c1)c1cnnc(n1)NC(c1cnn(c1C)C)C
• InChI: InChI=1S/C16H17FN6/c1-10(14-8-19-23(3)11(14)2)20-16-21-15(9-18-22-16)12-5-4-6-13(17)7-12/h4-10H,1-3H3,(H,20,21,22)
• InChIKey: YJELTAHBTGWXQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.195028
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1654656
• LogD (pH = 7.4): 2.1657662
• Log P: 2.1657767
• 摩尔折射率: 100.7905 cm^3
• 极化性: 33.00886 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -4.91
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4