N-(2-hydroxyethyl)-3-[5-(thiophene-2-sulfonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide

• ChemBase编号: 642306
• 分子式: C15H20N4O4S2
• 平均质量: 384.4737
• 单一同位素质量: 384.09259714
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CCC(=O)NCCO)CC1)c1sccc1
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CC2)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C15H20N4O4S2/c20-8-5-16-14(21)4-3-12-10-13-11-18(6-7-19(13)17-12)25(22,23)15-2-1-9-24-15/h1-2,9-10,20H,3-8,11H2,(H,16,21)
• InChIKey: AEKLUBLFNVRTJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-[5-(thiophene-2-sulfonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• IUPAC传统名: N-(2-hydroxyethyl)-3-[5-(thiophene-2-sulfonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• 别名: N-(2-hydroxyethyl)-3-[5-(2-thienylsulfonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.653787
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4433072
• LogD (pH = 7.4): -0.44326025
• Log P: -0.44325966
• 摩尔折射率: 104.1955 cm^3
• 极化性: 36.671967 Å^3
• 极化表面积: 104.53 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: -1.05
• LOG S: -2.42
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 6