N-cyclopropyl-3-{[(1-ethyl-1H-pyrazol-4-yl)methyl](methyl)sulfamoyl}benzamide

• ChemBase编号: 784710
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: S(=O)(=O)(N(Cc1cn(nc1)CC)C)c1cc(C(=O)NC2CC2)ccc1
• Canonical SMILES: CCn1ncc(c1)CN(S(=O)(=O)c1cccc(c1)C(=O)NC1CC1)C
• InChI: InChI=1S/C17H22N4O3S/c1-3-21-12-13(10-18-21)11-20(2)25(23,24)16-6-4-5-14(9-16)17(22)19-15-7-8-15/h4-6,9-10,12,15H,3,7-8,11H2,1-2H3,(H,19,22)
• InChIKey: RYHSBVMXYWYTOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{[(1-ethyl-1H-pyrazol-4-yl)methyl](methyl)sulfamoyl}benzamide
• IUPAC传统名: N-cyclopropyl-3-{[(1-ethylpyrazol-4-yl)methyl](methyl)sulfamoyl}benzamide
• 别名: N-cyclopropyl-3-{[[(1-ethyl-1H-pyrazol-4-yl)methyl](methyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.113286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0755764
• LogD (pH = 7.4): 1.0756497
• Log P: 1.0756507
• 摩尔折射率: 107.4602 cm^3
• 极化性: 36.956436 Å^3
• 极化表面积: 84.3 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: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.8
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6