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

• ChemBase编号: 724509
• 分子式: C15H25N5O3S
• 平均质量: 355.4557
• 单一同位素质量: 355.16781069
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)CCc1nn2c(c1)CNCC2
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCC2)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C15H25N5O3S/c21-15(17-6-10-24(22,23)19-7-1-2-8-19)4-3-13-11-14-12-16-5-9-20(14)18-13/h11,16H,1-10,12H2,(H,17,21)
• InChIKey: UKDHAPUTGAUZKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-[2-(pyrrolidine-1-sulfonyl)ethyl]propanamide
• IUPAC传统名: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-[2-(pyrrolidine-1-sulfonyl)ethyl]propanamide
• 别名: N-[2-(1-pyrrolidinylsulfonyl)ethyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.237165
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7328715
• LogD (pH = 7.4): -2.0590515
• Log P: -1.6205384
• 摩尔折射率: 101.8777 cm^3
• 极化性: 35.814594 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.48
• LOG S: -1.84
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6