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

• ChemBase编号: 835885
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: c1(c(n[nH]c1)c1ccccc1)CNc1nc(c2ccc(cc2)OC)cnn1
• Canonical SMILES: COc1ccc(cc1)c1cnnc(n1)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C20H18N6O/c1-27-17-9-7-14(8-10-17)18-13-23-26-20(24-18)21-11-16-12-22-25-19(16)15-5-3-2-4-6-15/h2-10,12-13H,11H2,1H3,(H,22,25)(H,21,24,26)
• InChIKey: NORDRWGOIOAGEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.713933
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.1583998
• LogD (pH = 7.4): 3.1586614
• Log P: 3.1586668
• 摩尔折射率: 107.017 cm^3
• 极化性: 41.492035 Å^3
• 极化表面积: 88.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.35
• LOG S: -4.67
• 极化表面积: 88.61 Å^2
• 可自由旋转的化学键: 5