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

• ChemBase编号: 361712
• 分子式: C16H17FN6
• 平均质量: 312.3447832
• 单一同位素质量: 312.14987279
• SMILES: n1(nc(cc1C)C)CCNc1nc(c2c(F)cccc2)cnn1
• Canonical SMILES: Cc1nn(c(c1)C)CCNc1nncc(n1)c1ccccc1F
• InChI: InChI=1S/C16H17FN6/c1-11-9-12(2)23(22-11)8-7-18-16-20-15(10-19-21-16)13-5-3-4-6-14(13)17/h3-6,9-10H,7-8H2,1-2H3,(H,18,20,21)
• InChIKey: IQPQNHVJSREUAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.280607
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9548153
• LogD (pH = 7.4): 1.9577812
• Log P: 1.9578197
• 摩尔折射率: 100.4396 cm^3
• 极化性: 32.93914 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: 2.81
• LOG S: -4.99
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5