N,N-dimethyl-2-(4-methylbenzenesulfonamidomethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 434357
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(NCc1nn2c(c1)CN(C(=O)N(C)C)CC2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C17H23N5O3S/c1-13-4-6-16(7-5-13)26(24,25)18-11-14-10-15-12-21(17(23)20(2)3)8-9-22(15)19-14/h4-7,10,18H,8-9,11-12H2,1-3H3
• InChIKey: JJEFTJKBSBFUKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(4-methylbenzenesulfonamidomethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-(4-methylbenzenesulfonamidomethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: N,N-dimethyl-2-({[(4-methylphenyl)sulfonyl]amino}methyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.384418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.58072126
• LogD (pH = 7.4): 0.58035403
• Log P: 0.58075297
• 摩尔折射率: 110.3401 cm^3
• 极化性: 38.32136 Å^3
• 极化表面积: 87.54 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: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.57
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3