1-(2,4-difluorophenyl)-5-(2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethyl)-1H-1,2,4-triazole

• ChemBase编号: 353545
• 分子式: C17H15F2N7
• 平均质量: 355.3447064
• 单一同位素质量: 355.13569996
• SMILES: c12n(c(c(c(n1)C)CCc1n(c3c(cc(cc3)F)F)ncn1)C)ncn2
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncnc1CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C17H15F2N7/c1-10-13(11(2)25-17(24-10)21-9-22-25)4-6-16-20-8-23-26(16)15-5-3-12(18)7-14(15)19/h3,5,7-9H,4,6H2,1-2H3
• InChIKey: BHGYWEOWRDTCGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-difluorophenyl)-5-(2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,4-difluorophenyl)-5-(2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethyl)-1,2,4-triazole
• 别名: 6-{2-[1-(2,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl}-5,7-dimethyl[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): 2.6298308
• LogD (pH = 7.4): 2.6301558
• Log P: 2.63016
• 摩尔折射率: 105.0783 cm^3
• 极化性: 33.78435 Å^3
• 极化表面积: 73.79 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: 5
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.44
• 极化表面积: 73.79 Å^2
• 可自由旋转的化学键: 4