3-(3-methoxypyrrolidine-1-carbonyl)-N-[2-(1H-pyrazol-1-yl)ethyl]benzene-1-sulfonamide

• ChemBase编号: 756682
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(CC2)OC)ccc1)NCCn1nccc1
• Canonical SMILES: COC1CCN(C1)C(=O)c1cccc(c1)S(=O)(=O)NCCn1cccn1
• InChI: InChI=1S/C17H22N4O4S/c1-25-15-6-10-20(13-15)17(22)14-4-2-5-16(12-14)26(23,24)19-8-11-21-9-3-7-18-21/h2-5,7,9,12,15,19H,6,8,10-11,13H2,1H3
• InChIKey: YJPFMVMMXJKZCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxypyrrolidine-1-carbonyl)-N-[2-(1H-pyrazol-1-yl)ethyl]benzene-1-sulfonamide
• IUPAC传统名: 3-(3-methoxypyrrolidine-1-carbonyl)-N-[2-(pyrazol-1-yl)ethyl]benzenesulfonamide
• 别名: 3-[(3-methoxypyrrolidin-1-yl)carbonyl]-N-[2-(1H-pyrazol-1-yl)ethyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.876313
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23160355
• LogD (pH = 7.4): 0.23046812
• Log P: 0.23175237
• 摩尔折射率: 108.5869 cm^3
• 极化性: 37.765244 Å^3
• 极化表面积: 93.53 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: 1
• Log P: -0.65
• LOG S: -2.71
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6