1-(4-methoxyphenyl)-3-methyl-5-{[1,2,4]triazolo[1,5-a]pyrimidin-6-ylmethyl}-1H-1,2,4-triazole

• ChemBase编号: 618260
• 分子式: C16H15N7O
• 平均质量: 321.3366
• 单一同位素质量: 321.13380814
• SMILES: c1(n(nc(n1)C)c1ccc(cc1)OC)Cc1cn2c(ncn2)nc1
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1Cc1cnc2n(c1)ncn2)C
• InChI: InChI=1S/C16H15N7O/c1-11-20-15(7-12-8-17-16-18-10-19-22(16)9-12)23(21-11)13-3-5-14(24-2)6-4-13/h3-6,8-10H,7H2,1-2H3
• InChIKey: UFHGCMNUUUNMEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-3-methyl-5-{[1,2,4]triazolo[1,5-a]pyrimidin-6-ylmethyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-methoxyphenyl)-3-methyl-5-{[1,2,4]triazolo[1,5-a]pyrimidin-6-ylmethyl}-1,2,4-triazole
• 别名: 6-{[1-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9882195
• LogD (pH = 7.4): 1.9883506
• Log P: 1.9883523
• 摩尔折射率: 101.3909 cm^3
• 极化性: 33.353325 Å^3
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.93
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 4