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

• ChemBase编号: 770224
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2cnccc2)ccc1)NCCn1cncc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCn1cncc1)Nc1cccnc1
• InChI: InChI=1S/C17H17N5O3S/c23-17(21-15-4-2-6-18-12-15)14-3-1-5-16(11-14)26(24,25)20-8-10-22-9-7-19-13-22/h1-7,9,11-13,20H,8,10H2,(H,21,23)
• InChIKey: ZJTMPYVZEDDSCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.857554
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.024737846
• LogD (pH = 7.4): 0.51503307
• Log P: 0.58409196
• 摩尔折射率: 98.4297 cm^3
• 极化性: 37.443142 Å^3
• 极化表面积: 105.98 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: 0.69
• LOG S: -2.5
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 6