2,5,7-trimethyl-N-[(4-sulfamoylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 864516
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: c12n(nc(c1C(=O)NCc1ccc(S(=O)(=O)N)cc1)C)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(C(=O)NCc1ccc(cc1)S(=O)(=O)N)c(n2)C
• InChI: InChI=1S/C17H19N5O3S/c1-10-8-11(2)22-16(20-10)15(12(3)21-22)17(23)19-9-13-4-6-14(7-5-13)26(18,24)25/h4-8H,9H2,1-3H3,(H,19,23)(H2,18,24,25)
• InChIKey: HQLJIDLDZYCGMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5,7-trimethyl-N-[(4-sulfamoylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 2,5,7-trimethyl-N-[(4-sulfamoylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[4-(aminosulfonyl)benzyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.216161
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5200345
• LogD (pH = 7.4): 0.5195068
• Log P: 0.5200945
• 摩尔折射率: 108.8519 cm^3
• 极化性: 37.284897 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: 1.67
• LOG S: -3.35
• 极化表面积: 119.45 Å^2
• 可自由旋转的化学键: 4