3-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]-N-[2-(1H-pyrazol-1-yl)ethyl]benzene-1-sulfonamide

• ChemBase编号: 452622
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: S(=O)(=O)(c1cc(C(=O)N2C(C=CC2)C(C)C)ccc1)NCCn1nccc1
• Canonical SMILES: CC(C1C=CCN1C(=O)c1cccc(c1)S(=O)(=O)NCCn1cccn1)C
• InChI: InChI=1S/C19H24N4O3S/c1-15(2)18-8-4-12-23(18)19(24)16-6-3-7-17(14-16)27(25,26)21-10-13-22-11-5-9-20-22/h3-9,11,14-15,18,21H,10,12-13H2,1-2H3
• InChIKey: UGSNFYXHNAEIGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]-N-[2-(1H-pyrazol-1-yl)ethyl]benzene-1-sulfonamide
• IUPAC传统名: 3-(2-isopropyl-2,5-dihydropyrrole-1-carbonyl)-N-[2-(pyrazol-1-yl)ethyl]benzenesulfonamide
• 别名: 3-[(2-isopropyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-N-[2-(1H-pyrazol-1-yl)ethyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.875399
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9901382
• LogD (pH = 7.4): 1.9890001
• Log P: 1.990287
• 摩尔折射率: 116.7408 cm^3
• 极化性: 40.46113 Å^3
• 极化表面积: 84.3 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: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.29
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6