6-methyl-N-[(4-sulfamoylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 626886
• 分子式: C15H15N5O3S
• 平均质量: 345.3763
• 单一同位素质量: 345.08956037
• SMILES: c12c(cnn1cc(cn2)C)C(=O)NCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H15N5O3S/c1-10-6-17-14-13(8-19-20(14)9-10)15(21)18-7-11-2-4-12(5-3-11)24(16,22)23/h2-6,8-9H,7H2,1H3,(H,18,21)(H2,16,22,23)
• InChIKey: PLDWHLHNFHDQER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[(4-sulfamoylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-methyl-N-[(4-sulfamoylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[4-(aminosulfonyl)benzyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.215971
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5712036
• LogD (pH = 7.4): 0.5706269
• Log P: 0.57121426
• 摩尔折射率: 99.5604 cm^3
• 极化性: 33.77575 Å^3
• 极化表面积: 119.45 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: 5
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.36
• 极化表面积: 119.45 Å^2
• 可自由旋转的化学键: 4