N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-methoxy-5-sulfamoylbenzamide

• ChemBase编号: 673516
• 分子式: C17H17N5O4S
• 平均质量: 387.41298
• 单一同位素质量: 387.10012505
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2c(n3cncc3)nccc2)c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1C(=O)NCc1cccnc1n1cncc1)S(=O)(=O)N
• InChI: InChI=1S/C17H17N5O4S/c1-26-15-5-4-13(27(18,24)25)9-14(15)17(23)21-10-12-3-2-6-20-16(12)22-8-7-19-11-22/h2-9,11H,10H2,1H3,(H,21,23)(H2,18,24,25)
• InChIKey: OGSYYCJKCYUXCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-methoxy-5-sulfamoylbenzamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-2-methoxy-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 10.233113
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.0906819
• LogD (pH = 7.4): 0.33590943
• Log P: 0.36034438
• 摩尔折射率: 109.3718 cm^3
• 极化性: 37.987503 Å^3
• 极化表面积: 129.2 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: 6
• 质子供体: 2
• Log P: 0.04
• LOG S: -3.37
• 极化表面积: 129.2 Å^2
• 可自由旋转的化学键: 6