N,N-diethyl-2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-sulfonamide

• ChemBase编号: 607272
• 分子式: C15H25N5O3S
• 平均质量: 355.4557
• 单一同位素质量: 355.16781069
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)C(=O)N2CCCC2)CC1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)N1CCn2c(C1)cc(n2)C(=O)N1CCCC1)CC
• InChI: InChI=1S/C15H25N5O3S/c1-3-18(4-2)24(22,23)19-9-10-20-13(12-19)11-14(16-20)15(21)17-7-5-6-8-17/h11H,3-10,12H2,1-2H3
• InChIKey: JAKPLGJEGDRMBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-sulfonamide
• IUPAC传统名: N,N-diethyl-2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-sulfonamide
• 别名: N,N-diethyl-2-(pyrrolidin-1-ylcarbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3925359
• LogD (pH = 7.4): -0.3925342
• Log P: -0.39253417
• 摩尔折射率: 103.3909 cm^3
• 极化性: 35.69397 Å^3
• 极化表面积: 78.75 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: 0
• Log P: 0.12
• LOG S: -3.2
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 3