N,N-diethyl-3-{[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]sulfonyl}benzamide

• ChemBase编号: 518188
• 分子式: C18H24N4O4S
• 平均质量: 392.47256
• 单一同位素质量: 392.15182627
• SMILES: S(=O)(=O)(N1Cc2c(C1)cnn2CCO)c1cc(C(=O)N(CC)CC)ccc1
• Canonical SMILES: OCCn1ncc2c1CN(C2)S(=O)(=O)c1cccc(c1)C(=O)N(CC)CC
• InChI: InChI=1S/C18H24N4O4S/c1-3-20(4-2)18(24)14-6-5-7-16(10-14)27(25,26)21-12-15-11-19-22(8-9-23)17(15)13-21/h5-7,10-11,23H,3-4,8-9,12-13H2,1-2H3
• InChIKey: NGDKCSSTZYBZDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-3-{[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]sulfonyl}benzamide
• IUPAC传统名: N,N-diethyl-3-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-ylsulfonyl]benzamide
• 别名: N,N-diethyl-3-{[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.394739
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17164657
• LogD (pH = 7.4): 0.171696
• Log P: 0.17169663
• 摩尔折射率: 114.6187 cm^3
• 极化性: 39.441628 Å^3
• 极化表面积: 95.74 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: 1
• Log P: -0.14
• LOG S: -3.25
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 6