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

• ChemBase编号: 591200
• 分子式: C19H17N7O
• 平均质量: 359.38458
• 单一同位素质量: 359.1494582
• SMILES: [nH]1c(nnc1CNc1nc(c2ccc(cc2)OC)cnn1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1cnnc(n1)NCc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C19H17N7O/c1-27-15-9-7-13(8-10-15)16-11-21-26-19(22-16)20-12-17-23-18(25-24-17)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,20,22,26)(H,23,24,25)
• InChIKey: GLCKLLRQFBLKCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.198944
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.8400744
• LogD (pH = 7.4): 1.834406
• Log P: 1.8404222
• 摩尔折射率: 116.165 cm^3
• 极化性: 39.906944 Å^3
• 极化表面积: 101.5 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: 6
• 质子供体: 2
• Log P: 2.36
• LOG S: -4.88
• 极化表面积: 101.5 Å^2
• 可自由旋转的化学键: 5