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

• ChemBase编号: 566111
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: n1(nc(cc1C)C)CCN(c1nc(c2cc3c(cc2)cccc3)cnn1)C
• Canonical SMILES: Cc1nn(c(c1)C)CCN(c1nncc(n1)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C21H22N6/c1-15-12-16(2)27(25-15)11-10-26(3)21-23-20(14-22-24-21)19-9-8-17-6-4-5-7-18(17)13-19/h4-9,12-14H,10-11H2,1-3H3
• InChIKey: WLCBWRJTKUTNTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4367821
• LogD (pH = 7.4): 3.4398215
• Log P: 3.4398603
• 摩尔折射率: 120.9082 cm^3
• 极化性: 42.690094 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 3.83
• LOG S: -5.78
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5