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

• ChemBase编号: 643722
• 分子式: C15H17N5O3S
• 平均质量: 347.39218
• 单一同位素质量: 347.10521043
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H17N5O3S/c1-19-8-9-20-15(19)13(10-18-20)14(21)17-7-6-11-2-4-12(5-3-11)24(16,22)23/h2-5,8-10H,6-7H2,1H3,(H,17,21)(H2,16,22,23)
• InChIKey: GAESUIMQXJLEMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 10.223408
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7788157
• LogD (pH = 7.4): 0.77824587
• Log P: 0.7788232
• 摩尔折射率: 100.1519 cm^3
• 极化性: 34.21031 Å^3
• 极化表面积: 111.49 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: 4
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.63
• 极化表面积: 111.49 Å^2
• 可自由旋转的化学键: 5