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

• ChemBase编号: 475241
• 分子式: C18H19N5O3S
• 平均质量: 385.44016
• 单一同位素质量: 385.12086049
• SMILES: S(=O)(=O)(NCc1ncccc1)c1ccc(C(=O)NCCc2nc[nH]c2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCc1ccccn1)NCCc1nc[nH]c1
• InChI: InChI=1S/C18H19N5O3S/c24-18(21-10-8-16-11-19-13-22-16)14-4-6-17(7-5-14)27(25,26)23-12-15-3-1-2-9-20-15/h1-7,9,11,13,23H,8,10,12H2,(H,19,22)(H,21,24)
• InChIKey: UHGZSYIRPLYYNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.879625
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.4160666
• LogD (pH = 7.4): 0.33651185
• Log P: 0.3900293
• 摩尔折射率: 100.7658 cm^3
• 极化性: 39.097565 Å^3
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.01
• LOG S: -2.01
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 7