N-cyclopropyl-4-({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}sulfamoyl)benzamide

• ChemBase编号: 613467
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: S(=O)(=O)(NCc1c2n(nc1)cccn2)c1ccc(C(=O)NC2CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCc1cnn2c1nccc2)NC1CC1
• InChI: InChI=1S/C17H17N5O3S/c23-17(21-14-4-5-14)12-2-6-15(7-3-12)26(24,25)20-11-13-10-19-22-9-1-8-18-16(13)22/h1-3,6-10,14,20H,4-5,11H2,(H,21,23)
• InChIKey: UKDFHBUMKMGUII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}sulfamoyl)benzamide
• IUPAC传统名: N-cyclopropyl-4-({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}sulfamoyl)benzamide
• 别名: N-cyclopropyl-4-{[(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.883044
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.746999
• LogD (pH = 7.4): 0.74577034
• Log P: 0.7470335
• 摩尔折射率: 106.6271 cm^3
• 极化性: 36.78649 Å^3
• 极化表面积: 105.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.47
• 极化表面积: 105.46 Å^2
• 可自由旋转的化学键: 5