4-ethanesulfonamido-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide

• ChemBase编号: 776533
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)NCc2nn3c(c2)CNCC3)cc1)CC
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H21N5O3S/c1-2-25(23,24)20-13-5-3-12(4-6-13)16(22)18-10-14-9-15-11-17-7-8-21(15)19-14/h3-6,9,17,20H,2,7-8,10-11H2,1H3,(H,18,22)
• InChIKey: IFSIEQLKFKXFNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethanesulfonamido-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide
• IUPAC传统名: 4-ethanesulfonamido-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide
• 别名: 4-[(ethylsulfonyl)amino]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.220173
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6238108
• LogD (pH = 7.4): -0.96127063
• Log P: -0.704009
• 摩尔折射率: 105.739 cm^3
• 极化性: 36.68174 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: -0.27
• LOG S: -2.93
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 5