3-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)sulfonyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 741108
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S(=O)(=O)(N1C(C=CC1)CC)c1cc(C(=O)NCc2cn(nc2)C)ccc1
• Canonical SMILES: CCC1C=CCN1S(=O)(=O)c1cccc(c1)C(=O)NCc1cnn(c1)C
• InChI: InChI=1S/C18H22N4O3S/c1-3-16-7-5-9-22(16)26(24,25)17-8-4-6-15(10-17)18(23)19-11-14-12-20-21(2)13-14/h4-8,10,12-13,16H,3,9,11H2,1-2H3,(H,19,23)
• InChIKey: CDONNOSUXDGIIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)sulfonyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: 3-(2-ethyl-2,5-dihydropyrrol-1-ylsulfonyl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
• 别名: 3-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)sulfonyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.875542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5479857
• LogD (pH = 7.4): 1.5480653
• Log P: 1.5480664
• 摩尔折射率: 112.7928 cm^3
• 极化性: 38.544136 Å^3
• 极化表面积: 84.3 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: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.46
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5