2-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3-benzothiazole-6-sulfonamide

• ChemBase编号: 430262
• 分子式: C15H17N5O2S2
• 平均质量: 363.45778
• 单一同位素质量: 363.08236681
• SMILES: S(=O)(=O)(c1cc2sc(nc2cc1)C)NCc1nn2c(c1)CNCC2
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)S(=O)(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H17N5O2S2/c1-10-18-14-3-2-13(7-15(14)23-10)24(21,22)17-8-11-6-12-9-16-4-5-20(12)19-11/h2-3,6-7,16-17H,4-5,8-9H2,1H3
• InChIKey: XDXJHVIYQBOKNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3-benzothiazole-6-sulfonamide
• IUPAC传统名: 2-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3-benzothiazole-6-sulfonamide
• 别名: 2-methyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.905038
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.487145
• LogD (pH = 7.4): 0.17996722
• Log P: 0.6068734
• 摩尔折射率: 102.7743 cm^3
• 极化性: 37.168114 Å^3
• 极化表面积: 88.91 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: 5
• 质子供体: 2
• Log P: 0.03
• LOG S: -0.87
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 3