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

• ChemBase编号: 457862
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: c1(nc(c2cc3c(cc2)cccc3)cnn1)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(c1nncc(n1)c1ccc2c(c1)cccc2)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H22N6/c1-14-19(15(2)25-24-14)10-11-27(3)21-23-20(13-22-26-21)18-9-8-16-6-4-5-7-17(16)12-18/h4-9,12-13H,10-11H2,1-3H3,(H,24,25)
• InChIKey: OCQZXJPROWTLFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-5-(naphthalen-2-yl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-5-(naphthalen-2-yl)-1,2,4-triazin-3-amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-5-(2-naphthyl)-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): 3.523831
• LogD (pH = 7.4): 3.52755
• Log P: 3.5275977
• 摩尔折射率: 110.9708 cm^3
• 极化性: 42.69218 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: 3.49
• LOG S: -5.67
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5