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

• ChemBase编号: 555970
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c12n(c(nn1)C)C(CN(C(=O)c1cc3nc(sc3cc1)C)C2)C
• Canonical SMILES: Cc1nc2c(s1)ccc(c2)C(=O)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C16H17N5OS/c1-9-7-20(8-15-19-18-10(2)21(9)15)16(22)12-4-5-14-13(6-12)17-11(3)23-14/h4-6,9H,7-8H2,1-3H3
• InChIKey: ODWUVOKVXMBCKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-2-methyl-1,3-benzothiazole
• IUPAC传统名: 5-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-2-methyl-1,3-benzothiazole
• 别名: 3,5-dimethyl-7-[(2-methyl-1,3-benzothiazol-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): 0.8443987
• LogD (pH = 7.4): 0.84502965
• Log P: 0.8450377
• 摩尔折射率: 89.339 cm^3
• 极化性: 34.153706 Å^3
• 极化表面积: 63.91 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: -0.03
• LOG S: -2.87
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 1