methyl 5-{4-[(methylcarbamoyl)amino]benzenesulfonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 355003
• 分子式: C16H19N5O5S
• 平均质量: 393.41756
• 单一同位素质量: 393.11068973
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)C(=O)OC)CC1)c1ccc(NC(=O)NC)cc1
• Canonical SMILES: CNC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCn2c(C1)cc(n2)C(=O)OC
• InChI: InChI=1S/C16H19N5O5S/c1-17-16(23)18-11-3-5-13(6-4-11)27(24,25)20-7-8-21-12(10-20)9-14(19-21)15(22)26-2/h3-6,9H,7-8,10H2,1-2H3,(H2,17,18,23)
• InChIKey: GMJCBIOUZGTDIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{4-[(methylcarbamoyl)amino]benzenesulfonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-{4-[(methylcarbamoyl)amino]benzenesulfonyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(4-{[(methylamino)carbonyl]amino}phenyl)sulfonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.719402
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.24460603
• LogD (pH = 7.4): 0.24460427
• Log P: 0.24460626
• 摩尔折射率: 109.5235 cm^3
• 极化性: 37.407574 Å^3
• 极化表面积: 122.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.25
• LOG S: -3.14
• 极化表面积: 122.63 Å^2
• 可自由旋转的化学键: 4