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

• ChemBase编号: 480158
• 分子式: C14H19N5O3S2
• 平均质量: 369.46236
• 单一同位素质量: 369.09293149
• SMILES: S(=O)(=O)(c1sccc1)NCc1nn2c(c1)CN(C(=O)N(C)C)CC2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNS(=O)(=O)c1cccs1)N(C)C
• InChI: InChI=1S/C14H19N5O3S2/c1-17(2)14(20)18-5-6-19-12(10-18)8-11(16-19)9-15-24(21,22)13-4-3-7-23-13/h3-4,7-8,15H,5-6,9-10H2,1-2H3
• InChIKey: RCPFODZHPGPFGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.779973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0135409245
• LogD (pH = 7.4): -0.0019092524
• Log P: 0.013769524
• 摩尔折射率: 101.5646 cm^3
• 极化性: 35.331387 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: -0.14
• LOG S: -3.08
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3