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

• ChemBase编号: 833643
• 分子式: C12H15N5OS
• 平均质量: 277.3454
• 单一同位素质量: 277.09973113
• SMILES: c12n(c(nn1)C)C(CN(C(=O)Cc1scnc1)C2)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)Cc1cncs1
• InChI: InChI=1S/C12H15N5OS/c1-8-5-16(6-11-15-14-9(2)17(8)11)12(18)3-10-4-13-7-19-10/h4,7-8H,3,5-6H2,1-2H3
• InChIKey: OPKIVEJWQBBSFD-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-(1,3-thiazol-5-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-(1,3-thiazol-5-yl)ethanone
• 别名: 3,5-dimethyl-7-(1,3-thiazol-5-ylacetyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.64740807
• LogD (pH = 7.4): -0.6468624
• Log P: -0.6468554
• 摩尔折射率: 72.8715 cm^3
• 极化性: 27.006012 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.94
• LOG S: -1.73
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2