3-{[(1-methyl-1H-imidazol-2-yl)methyl]sulfamoyl}-N-(pyridin-3-yl)benzamide

• ChemBase编号: 588532
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: S(=O)(=O)(NCc1n(ccn1)C)c1cc(C(=O)Nc2cnccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1nccn1C)Nc1cccnc1
• InChI: InChI=1S/C17H17N5O3S/c1-22-9-8-19-16(22)12-20-26(24,25)15-6-2-4-13(10-15)17(23)21-14-5-3-7-18-11-14/h2-11,20H,12H2,1H3,(H,21,23)
• InChIKey: OBRBVONDFBJHLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-methyl-1H-imidazol-2-yl)methyl]sulfamoyl}-N-(pyridin-3-yl)benzamide
• IUPAC传统名: 3-{[(1-methylimidazol-2-yl)methyl]sulfamoyl}-N-(pyridin-3-yl)benzamide
• 别名: 3-({[(1-methyl-1H-imidazol-2-yl)methyl]amino}sulfonyl)-N-pyridin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 9.838548
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.011657759
• LogD (pH = 7.4): 0.5611455
• Log P: 0.58001065
• 摩尔折射率: 98.2803 cm^3
• 极化性: 37.363556 Å^3
• 极化表面积: 105.98 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: 0.6
• LOG S: -2.42
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 5