methyl 3-({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}sulfamoyl)thiophene-2-carboxylate

• ChemBase编号: 628220
• 分子式: C19H21N3O5S2
• 平均质量: 435.51714
• 单一同位素质量: 435.09226279
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)NC(c1c(n(nc1)c1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NS(=O)(=O)c1ccsc1C(=O)OC)C
• InChI: InChI=1S/C19H21N3O5S2/c1-12(21-29(24,25)17-9-10-28-18(17)19(23)27-4)16-11-20-22(13(16)2)14-5-7-15(26-3)8-6-14/h5-12,21H,1-4H3
• InChIKey: FUVQWJIRWNDQIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}sulfamoyl)thiophene-2-carboxylate
• IUPAC传统名: methyl 3-({1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}sulfamoyl)thiophene-2-carboxylate
• 别名: methyl 3-[({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)sulfonyl]-2-thiophenecarboxylate

理论计算性质

JChem

• Acid pKa: 8.698593
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9877312
• LogD (pH = 7.4): 2.969244
• Log P: 2.9880676
• 摩尔折射率: 111.0338 cm^3
• 极化性: 43.41802 Å^3
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.03
• LOG S: -4.56
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 5