1-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]ethan-1-one

• ChemBase编号: 582170
• 分子式: C16H17FN8O
• 平均质量: 356.3575832
• 单一同位素质量: 356.15093542
• SMILES: c12n(c(nn1)C)C(CN(C(=O)Cn1nc(nn1)c1ccc(cc1)F)C2)C
• Canonical SMILES: Fc1ccc(cc1)c1nnn(n1)CC(=O)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C16H17FN8O/c1-10-7-23(8-14-19-18-11(2)25(10)14)15(26)9-24-21-16(20-22-24)12-3-5-13(17)6-4-12/h3-6,10H,7-9H2,1-2H3
• InChIKey: RRIAENDUBIVJGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]ethan-1-one
• IUPAC传统名: 1-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]ethanone
• 别名: 7-{[5-(4-fluorophenyl)-2H-tetrazol-2-yl]acetyl}-3,5-dimethyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8733245
• LogD (pH = 7.4): 0.87378746
• Log P: 0.87379336
• 摩尔折射率: 115.4506 cm^3
• 极化性: 34.24649 Å^3
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.47
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 3