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

• ChemBase编号: 711597
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: S(=O)(=O)(NCc1c2n(nc1)cccn2)c1cc(C(=O)NCCC)ccc1
• Canonical SMILES: CCCNC(=O)c1cccc(c1)S(=O)(=O)NCc1cnn2c1nccc2
• InChI: InChI=1S/C17H19N5O3S/c1-2-7-19-17(23)13-5-3-6-15(10-13)26(24,25)21-12-14-11-20-22-9-4-8-18-16(14)22/h3-6,8-11,21H,2,7,12H2,1H3,(H,19,23)
• InChIKey: DMBOROJSXQGFQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.869195
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1607642
• LogD (pH = 7.4): 1.1594954
• Log P: 1.1607993
• 摩尔折射率: 108.6885 cm^3
• 极化性: 37.501408 Å^3
• 极化表面积: 105.46 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: 0.95
• LOG S: -2.73
• 极化表面积: 105.46 Å^2
• 可自由旋转的化学键: 6