ethyl 1-(2,5-dimethylphenyl)-5-({[(4-sulfamoylphenyl)methyl]amino}methyl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 325749
• 分子式: C22H26N4O4S
• 平均质量: 442.53124
• 单一同位素质量: 442.16747633
• SMILES: n1(c(c(cn1)C(=O)OCC)CNCc1ccc(S(=O)(=O)N)cc1)c1c(ccc(c1)C)C
• Canonical SMILES: CCOC(=O)c1cnn(c1CNCc1ccc(cc1)S(=O)(=O)N)c1cc(C)ccc1C
• InChI: InChI=1S/C22H26N4O4S/c1-4-30-22(27)19-13-25-26(20-11-15(2)5-6-16(20)3)21(19)14-24-12-17-7-9-18(10-8-17)31(23,28)29/h5-11,13,24H,4,12,14H2,1-3H3,(H2,23,28,29)
• InChIKey: WCAADFBHVVULAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2,5-dimethylphenyl)-5-({[(4-sulfamoylphenyl)methyl]amino}methyl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(2,5-dimethylphenyl)-5-({[(4-sulfamoylphenyl)methyl]amino}methyl)pyrazole-4-carboxylate
• 别名: ethyl 5-({[4-(aminosulfonyl)benzyl]amino}methyl)-1-(2,5-dimethylphenyl)-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 10.217682
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7573246
• LogD (pH = 7.4): 3.1114042
• Log P: 3.255046
• 摩尔折射率: 121.172 cm^3
• 极化性: 47.27394 Å^3
• 极化表面积: 116.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.34
• 极化表面积: 116.31 Å^2
• 可自由旋转的化学键: 7