1,3-dimethyl-2-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonamide

• ChemBase编号: 554298
• 分子式: C16H20N6O3S
• 平均质量: 376.4334
• 单一同位素质量: 376.13175953
• SMILES: c1(=O)n(c2c(n1C)ccc(S(=O)(=O)NCc1nn3c(c1)CNCC3)c2)C
• Canonical SMILES: Cn1c(=O)n(c2c1cc(cc2)S(=O)(=O)NCc1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C16H20N6O3S/c1-20-14-4-3-13(8-15(14)21(2)16(20)23)26(24,25)18-9-11-7-12-10-17-5-6-22(12)19-11/h3-4,7-8,17-18H,5-6,9-10H2,1-2H3
• InChIKey: XGDBGDZSCRNYSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.017701
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.487996
• LogD (pH = 7.4): -0.8209235
• Log P: -0.39425495
• 摩尔折射率: 107.4315 cm^3
• 极化性: 37.275032 Å^3
• 极化表面积: 99.57 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: -0.48
• LOG S: -2.85
• 极化表面积: 102.95 Å^2
• 可自由旋转的化学键: 3