4-(propylsulfamoyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide

• ChemBase编号: 381809
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCc2nn3c(c2)CNCC3)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H23N5O3S/c1-2-7-20-26(24,25)16-5-3-13(4-6-16)17(23)19-11-14-10-15-12-18-8-9-22(15)21-14/h3-6,10,18,20H,2,7-9,11-12H2,1H3,(H,19,23)
• InChIKey: NRGMJFLYFNLZAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(propylsulfamoyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide
• IUPAC传统名: 4-(propylsulfamoyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide
• 别名: 4-[(propylamino)sulfonyl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.899528
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.797534
• LogD (pH = 7.4): -0.13040422
• Log P: 0.29722944
• 摩尔折射率: 110.5106 cm^3
• 极化性: 38.484188 Å^3
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.31
• LOG S: -3.53
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6