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

• ChemBase编号: 699777
• 分子式: C21H21N7O
• 平均质量: 387.43774
• 单一同位素质量: 387.18075833
• SMILES: c1(nc(c2ccc(cc2)OC)cnn1)NC(CCn1ncnc1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1cnnc(n1)NC(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C21H21N7O/c1-29-18-9-7-17(8-10-18)20-13-23-27-21(26-20)25-19(16-5-3-2-4-6-16)11-12-28-15-22-14-24-28/h2-10,13-15,19H,11-12H2,1H3,(H,25,26,27)
• InChIKey: UQLWKWGMDWUHNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.14295
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.4838085
• LogD (pH = 7.4): 2.4841828
• Log P: 2.4841952
• 摩尔折射率: 125.2675 cm^3
• 极化性: 42.821075 Å^3
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.73
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 7