3-{[2-(1-methyl-1H-pyrazol-5-yl)ethyl]sulfamoyl}-N-(oxolan-3-yl)benzamide

• ChemBase编号: 432928
• 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)NC2CCOC2)ccc1)NCCc1n(ncc1)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCc1ccnn1C)NC1COCC1
• InChI: InChI=1S/C17H22N4O4S/c1-21-15(5-8-18-21)6-9-19-26(23,24)16-4-2-3-13(11-16)17(22)20-14-7-10-25-12-14/h2-5,8,11,14,19H,6-7,9-10,12H2,1H3,(H,20,22)
• InChIKey: ISPWDYYTRALYGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(1-methyl-1H-pyrazol-5-yl)ethyl]sulfamoyl}-N-(oxolan-3-yl)benzamide
• IUPAC传统名: 3-{[2-(2-methylpyrazol-3-yl)ethyl]sulfamoyl}-N-(oxolan-3-yl)benzamide
• 别名: 3-({[2-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}sulfonyl)-N-(tetrahydrofuran-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.882635
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.08934521
• LogD (pH = 7.4): -0.09047615
• Log P: -0.08921059
• 摩尔折射率: 108.9567 cm^3
• 极化性: 37.687286 Å^3
• 极化表面积: 102.32 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: 2
• Log P: -0.07
• LOG S: -3.21
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 6