3,5-dimethyl-7-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine

• ChemBase编号: 672240
• 分子式: C14H16N6OS
• 平均质量: 316.38144
• 单一同位素质量: 316.11063016
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1Cc2n(c(nn2)C)C(C1)C
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C14H16N6OS/c1-8-6-18(7-11-17-16-10(3)20(8)11)13(21)12-9(2)15-14-19(12)4-5-22-14/h4-5,8H,6-7H2,1-3H3
• InChIKey: UGFPFDXBNMNGRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-7-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
• IUPAC传统名: 3,5-dimethyl-7-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine
• 别名: 3,5-dimethyl-7-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)carbonyl]-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): -0.5481633
• LogD (pH = 7.4): -0.546893
• Log P: -0.5468768
• 摩尔折射率: 95.751 cm^3
• 极化性: 30.607136 Å^3
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.35
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 1