N-(3-methanesulfonamidophenyl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 684477
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)CCc2nn3c(c2)CNCC3)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)NS(=O)(=O)C)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H21N5O3S/c1-25(23,24)20-14-4-2-3-12(9-14)18-16(22)6-5-13-10-15-11-17-7-8-21(15)19-13/h2-4,9-10,17,20H,5-8,11H2,1H3,(H,18,22)
• InChIKey: IOTJDUVGLAGJNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methanesulfonamidophenyl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-(3-methanesulfonamidophenyl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-{3-[(methylsulfonyl)amino]phenyl}-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.512669
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6403146
• LogD (pH = 7.4): -0.96941763
• Log P: -0.649134
• 摩尔折射率: 106.5632 cm^3
• 极化性: 36.88286 Å^3
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.35
• LOG S: -2.86
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 5