3-{[2-(1H-imidazol-4-yl)ethyl]sulfamoyl}-N-(pyridin-3-yl)benzamide

• ChemBase编号: 744198
• 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)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCc1c[nH]cn1)Nc1cccnc1
• InChI: InChI=1S/C17H17N5O3S/c23-17(22-15-4-2-7-18-11-15)13-3-1-5-16(9-13)26(24,25)21-8-6-14-10-19-12-20-14/h1-5,7,9-12,21H,6,8H2,(H,19,20)(H,22,23)
• InChIKey: VOVVHZXQVYXLOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(1H-imidazol-4-yl)ethyl]sulfamoyl}-N-(pyridin-3-yl)benzamide
• IUPAC传统名: 3-{[2-(1H-imidazol-4-yl)ethyl]sulfamoyl}-N-(pyridin-3-yl)benzamide
• 别名: 3-({[2-(1H-imidazol-4-yl)ethyl]amino}sulfonyl)-N-pyridin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 9.860908
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.21483032
• LogD (pH = 7.4): 0.54800594
• Log P: 0.60165274
• 摩尔折射率: 98.2338 cm^3
• 极化性: 37.44265 Å^3
• 极化表面积: 116.84 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: 3
• Log P: 0.62
• LOG S: -2.44
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 6