N,N-dimethyl-2-(pyridine-3-sulfonamidomethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 718067
• 分子式: C15H20N6O3S
• 平均质量: 364.4227
• 单一同位素质量: 364.13175953
• SMILES: S(=O)(=O)(c1cnccc1)NCc1nn2c(c1)CN(C(=O)N(C)C)CC2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNS(=O)(=O)c1cccnc1)N(C)C
• InChI: InChI=1S/C15H20N6O3S/c1-19(2)15(22)20-6-7-21-13(11-20)8-12(18-21)9-17-25(23,24)14-4-3-5-16-10-14/h3-5,8,10,17H,6-7,9,11H2,1-2H3
• InChIKey: VVCJWAQPLXDRGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(pyridine-3-sulfonamidomethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-(pyridine-3-sulfonamidomethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: N,N-dimethyl-2-{[(pyridin-3-ylsulfonyl)amino]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 9.44755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1504263
• LogD (pH = 7.4): -1.153773
• Log P: -1.1503408
• 摩尔折射率: 103.142 cm^3
• 极化性: 35.7092 Å^3
• 极化表面积: 100.43 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: 1
• Log P: -0.83
• LOG S: -2.46
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 3