N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-(thiophene-2-sulfonamido)acetamide

• ChemBase编号: 371826
• 分子式: C15H15N5O3S2
• 平均质量: 377.4413
• 单一同位素质量: 377.06163137
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)NCc1c(n2cncc2)nccc1
• Canonical SMILES: O=C(CNS(=O)(=O)c1cccs1)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C15H15N5O3S2/c21-13(10-19-25(22,23)14-4-2-8-24-14)18-9-12-3-1-5-17-15(12)20-7-6-16-11-20/h1-8,11,19H,9-10H2,(H,18,21)
• InChIKey: RWLJOBMRSJEJBH-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-(thiophene-2-sulfonamido)acetamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-2-(thiophene-2-sulfonamido)acetamide
• 别名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-[(2-thienylsulfonyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 8.772614
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.057303563
• LogD (pH = 7.4): 0.4686682
• Log P: 0.50853
• 摩尔折射率: 102.8994 cm^3
• 极化性: 36.240192 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: -0.4
• LOG S: -2.92
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 6