4-[methyl(1H-pyrazol-3-ylmethyl)sulfamoyl]-N-(oxolan-3-yl)benzamide

• ChemBase编号: 503745
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S(=O)(=O)(N(Cc1n[nH]cc1)C)c1ccc(C(=O)NC2CCOC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N(Cc1n[nH]cc1)C)NC1COCC1
• InChI: InChI=1S/C16H20N4O4S/c1-20(10-13-6-8-17-19-13)25(22,23)15-4-2-12(3-5-15)16(21)18-14-7-9-24-11-14/h2-6,8,14H,7,9-11H2,1H3,(H,17,19)(H,18,21)
• InChIKey: ALAYJLGQVRHXKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[methyl(1H-pyrazol-3-ylmethyl)sulfamoyl]-N-(oxolan-3-yl)benzamide
• IUPAC传统名: 4-[methyl(1H-pyrazol-3-ylmethyl)sulfamoyl]-N-(oxolan-3-yl)benzamide
• 别名: 4-{[methyl(1H-pyrazol-3-ylmethyl)amino]sulfonyl}-N-(tetrahydro-3-furanyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.809676
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.11224392
• LogD (pH = 7.4): 0.11229956
• Log P: 0.11230043
• 摩尔折射率: 93.3723 cm^3
• 极化性: 35.93407 Å^3
• 极化表面积: 104.39 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: 2
• Log P: 0.2
• LOG S: -3.34
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 5