5-(4-methoxyphenyl)-N-[1-(4-methylphenyl)propyl]-1,2,4-triazin-3-amine

• ChemBase编号: 862268
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(nc(c2ccc(cc2)OC)cnn1)NC(c1ccc(cc1)C)CC
• Canonical SMILES: CCC(c1ccc(cc1)C)Nc1nncc(n1)c1ccc(cc1)OC
• InChI: InChI=1S/C20H22N4O/c1-4-18(15-7-5-14(2)6-8-15)22-20-23-19(13-21-24-20)16-9-11-17(25-3)12-10-16/h5-13,18H,4H2,1-3H3,(H,22,23,24)
• InChIKey: UTDYIIFYYVMBEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methoxyphenyl)-N-[1-(4-methylphenyl)propyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(4-methoxyphenyl)-N-[1-(4-methylphenyl)propyl]-1,2,4-triazin-3-amine
• 别名: 5-(4-methoxyphenyl)-N-[1-(4-methylphenyl)propyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 12.237072
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.273784
• LogD (pH = 7.4): 4.273918
• Log P: 4.273926
• 摩尔折射率: 102.5494 cm^3
• 极化性: 39.179443 Å^3
• 极化表面积: 59.93 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: 4
• 质子供体: 1
• Log P: 4.79
• LOG S: -4.82
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 4