3-[(1H-imidazol-2-ylmethyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 612452
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: S(=O)(=O)(NCc1ncc[nH]1)c1cc(C(=O)NCc2ncccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1ncc[nH]1)NCc1ccccn1
• InChI: InChI=1S/C17H17N5O3S/c23-17(21-11-14-5-1-2-7-18-14)13-4-3-6-15(10-13)26(24,25)22-12-16-19-8-9-20-16/h1-10,22H,11-12H2,(H,19,20)(H,21,23)
• InChIKey: MHITXDDSZKUXOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.859322
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.4956938
• LogD (pH = 7.4): 0.119228065
• Log P: 0.14471114
• 摩尔折射率: 95.9156 cm^3
• 极化性: 37.26309 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: 0.16
• LOG S: -2.06
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 6