2-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-5-sulfamoylbenzamide

• ChemBase编号: 393457
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2cc(n3nccc3)ccc2)c(cc1)C)N
• Canonical SMILES: O=C(c1cc(ccc1C)S(=O)(=O)N)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H18N4O3S/c1-13-6-7-16(26(19,24)25)11-17(13)18(23)20-12-14-4-2-5-15(10-14)22-9-3-8-21-22/h2-11H,12H2,1H3,(H,20,23)(H2,19,24,25)
• InChIKey: BRAOWLYYUYYVST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-5-sulfamoylbenzamide
• IUPAC传统名: 2-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]benzamide

理论计算性质

Provided by Chembridge

• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.68

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.190789
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9772408
• LogD (pH = 7.4): 1.9766829
• Log P: 1.977306
• 摩尔折射率: 100.2065 cm^3
• 极化性: 38.71433 Å^3
• 极化表面积: 107.08 Å^2