7-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 827621
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H17N5O3S/c1-11-14(10-19-15-7-9-20-21(11)15)16(22)18-8-6-12-2-4-13(5-3-12)25(17,23)24/h2-5,7,9-10H,6,8H2,1H3,(H,18,22)(H2,17,23,24)
• InChIKey: XXEQOBJJOAMJDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: 7-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.223672
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.54596984
• LogD (pH = 7.4): 0.54543793
• Log P: 0.5460154
• 摩尔折射率: 104.4239 cm^3
• 极化性: 35.601967 Å^3
• 极化表面积: 119.45 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: -0.05
• LOG S: -3.09
• 极化表面积: 119.45 Å^2
• 可自由旋转的化学键: 5