5-(4-methoxyphenyl)-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,2,4-triazin-3-amine

• ChemBase编号: 473718
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: n1(ncc(c1)CNc1nc(c2ccc(cc2)OC)cnn1)c1c(OC)cccc1
• Canonical SMILES: COc1ccc(cc1)c1cnnc(n1)NCc1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C21H20N6O2/c1-28-17-9-7-16(8-10-17)18-13-23-26-21(25-18)22-11-15-12-24-27(14-15)19-5-3-4-6-20(19)29-2/h3-10,12-14H,11H2,1-2H3,(H,22,25,26)
• InChIKey: KSMSZSKIGBUQBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methoxyphenyl)-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(4-methoxyphenyl)-N-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-1,2,4-triazin-3-amine
• 别名: 5-(4-methoxyphenyl)-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 12.753022
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.7493713
• LogD (pH = 7.4): 2.7495503
• Log P: 2.7495544
• 摩尔折射率: 113.3903 cm^3
• 极化性: 43.300823 Å^3
• 极化表面积: 86.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.75
• LOG S: -5.32
• 极化表面积: 86.98 Å^2
• 可自由旋转的化学键: 5