N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-(morpholine-4-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 862525
• 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)N2CCOCC2)ccc1)NCCc1n(ncc1)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCc1ccnn1C)N1CCOCC1
• InChI: InChI=1S/C17H22N4O4S/c1-20-15(5-7-18-20)6-8-19-26(23,24)16-4-2-3-14(13-16)17(22)21-9-11-25-12-10-21/h2-5,7,13,19H,6,8-12H2,1H3
• InChIKey: KVOXUARQFJPPAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-(morpholine-4-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-[2-(2-methylpyrazol-3-yl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide
• 别名: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-(morpholin-4-ylcarbonyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.880171
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.014604027
• LogD (pH = 7.4): 0.013465928
• Log P: 0.014738663
• 摩尔折射率: 109.3178 cm^3
• 极化性: 37.687077 Å^3
• 极化表面积: 93.53 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: 5
• 质子供体: 1
• Log P: -0.81
• LOG S: -2.58
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5