[4-({pyrazolo[1,5-a]pyridin-3-ylmethyl}sulfamoyl)phenyl]urea

• ChemBase编号: 770380
• 分子式: C15H15N5O3S
• 平均质量: 345.3763
• 单一同位素质量: 345.08956037
• SMILES: S(=O)(=O)(NCc1c2n(nc1)cccc2)c1ccc(NC(=O)N)cc1
• Canonical SMILES: NC(=O)Nc1ccc(cc1)S(=O)(=O)NCc1cnn2c1cccc2
• InChI: InChI=1S/C15H15N5O3S/c16-15(21)19-12-4-6-13(7-5-12)24(22,23)18-10-11-9-17-20-8-2-1-3-14(11)20/h1-9,18H,10H2,(H3,16,19,21)
• InChIKey: DETMREAASZCERY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({pyrazolo[1,5-a]pyridin-3-ylmethyl}sulfamoyl)phenyl]urea
• IUPAC传统名: 4-({pyrazolo[1,5-a]pyridin-3-ylmethyl}sulfamoyl)phenylurea
• 别名: 4-[(aminocarbonyl)amino]-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.182823
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9614636
• LogD (pH = 7.4): 0.96089315
• Log P: 0.96152776
• 摩尔折射率: 101.1848 cm^3
• 极化性: 34.86013 Å^3
• 极化表面积: 118.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.52
• LOG S: -3.02
• 极化表面积: 118.59 Å^2
• 可自由旋转的化学键: 4