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

• ChemBase编号: 634701
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: c1(c(nn(c1C)C)C)C(Nc1nc(c2c3c(ccc2)cccc3)cnn1)C
• Canonical SMILES: CC(c1c(C)nn(c1C)C)Nc1nncc(n1)c1cccc2c1cccc2
• InChI: InChI=1S/C21H22N6/c1-13(20-14(2)26-27(4)15(20)3)23-21-24-19(12-22-25-21)18-11-7-9-16-8-5-6-10-17(16)18/h5-13H,1-4H3,(H,23,24,25)
• InChIKey: FJMZLOOKTVLXQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(naphthalen-1-yl)-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(naphthalen-1-yl)-N-[1-(trimethylpyrazol-4-yl)ethyl]-1,2,4-triazin-3-amine
• 别名: 5-(1-naphthyl)-N-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 12.171499
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1418505
• LogD (pH = 7.4): 3.1438887
• Log P: 3.1439219
• 摩尔折射率: 121.6158 cm^3
• 极化性: 42.68893 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: 3.42
• LOG S: -5.88
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4