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

• ChemBase编号: 465934
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: n1(c(nc(n1)CC(C)C)Cc1cn2c(ncn2)nc1)c1cc(ccc1)C
• Canonical SMILES: CC(Cc1nn(c(n1)Cc1cnc2n(c1)ncn2)c1cccc(c1)C)C
• InChI: InChI=1S/C19H21N7/c1-13(2)7-17-23-18(26(24-17)16-6-4-5-14(3)8-16)9-15-10-20-19-21-12-22-25(19)11-15/h4-6,8,10-13H,7,9H2,1-3H3
• InChIKey: RFOQIWMUVYGBDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylphenyl)-3-(2-methylpropyl)-5-{[1,2,4]triazolo[1,5-a]pyrimidin-6-ylmethyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-(3-methylphenyl)-3-(2-methylpropyl)-5-{[1,2,4]triazolo[1,5-a]pyrimidin-6-ylmethyl}-1,2,4-triazole
• 别名: 6-{[3-isobutyl-1-(3-methylphenyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0612755
• LogD (pH = 7.4): 4.061382
• Log P: 4.0613832
• 摩尔折射率: 113.7454 cm^3
• 极化性: 38.113514 Å^3
• 极化表面积: 73.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.74
• 极化表面积: 73.79 Å^2
• 可自由旋转的化学键: 5