N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-(morpholine-4-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 722297
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(NC(c1cn(nc1)C)C)c1cc(C(=O)N2CCOCC2)ccc1
• Canonical SMILES: Cn1ncc(c1)C(NS(=O)(=O)c1cccc(c1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C17H22N4O4S/c1-13(15-11-18-20(2)12-15)19-26(23,24)16-5-3-4-14(10-16)17(22)21-6-8-25-9-7-21/h3-5,10-13,19H,6-9H2,1-2H3
• InChIKey: OUMWDXNDTHLOMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-(morpholine-4-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-[1-(1-methylpyrazol-4-yl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide
• 别名: N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-(morpholin-4-ylcarbonyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.857023
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4512602
• LogD (pH = 7.4): 0.45001116
• Log P: 0.45135283
• 摩尔折射率: 108.9937 cm^3
• 极化性: 37.684464 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.52
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 4