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

• ChemBase编号: 849632
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(NC1CCOC1)c1cc(C(=O)NCCc2n(ncc2)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1COCC1)NCCc1ccnn1C
• InChI: InChI=1S/C17H22N4O4S/c1-21-15(6-9-19-21)5-8-18-17(22)13-3-2-4-16(11-13)26(23,24)20-14-7-10-25-12-14/h2-4,6,9,11,14,20H,5,7-8,10,12H2,1H3,(H,18,22)
• InChIKey: BALPRXTZZNDSMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.866434
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.08934585
• LogD (pH = 7.4): -0.09052411
• Log P: -0.08921059
• 摩尔折射率: 108.9567 cm^3
• 极化性: 37.687298 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: -0.25
• LOG S: -3.06
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 6