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

• ChemBase编号: 602949
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCCc1ccc(S(=O)(=O)N)cc1)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H19N5O3S/c1-11-9-16-20-15(10-12(2)22(16)21-11)17(23)19-8-7-13-3-5-14(6-4-13)26(18,24)25/h3-6,9-10H,7-8H2,1-2H3,(H,19,23)(H2,18,24,25)
• InChIKey: FKDPBEXMANOVTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.223764
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0630382
• LogD (pH = 7.4): 1.0626566
• Log P: 1.0632359
• 摩尔折射率: 108.6434 cm^3
• 极化性: 37.3603 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: 0.41
• LOG S: -2.27
• 极化表面积: 119.45 Å^2
• 可自由旋转的化学键: 5