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

• ChemBase编号: 453816
• 分子式: C21H23N3O5S
• 平均质量: 429.48942
• 单一同位素质量: 429.13584185
• SMILES: S(=O)(=O)(c1c(C(=O)OC)cccc1)NC(c1c(n(nc1)c1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NS(=O)(=O)c1ccccc1C(=O)OC)C
• InChI: InChI=1S/C21H23N3O5S/c1-14(23-30(26,27)20-8-6-5-7-18(20)21(25)29-4)19-13-22-24(15(19)2)16-9-11-17(28-3)12-10-16/h5-14,23H,1-4H3
• InChIKey: NPHRVJXWRQBANX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.2010765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0750167
• LogD (pH = 7.4): 3.0691552
• Log P: 3.0751863
• 摩尔折射率: 114.1439 cm^3
• 极化性: 44.67025 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: 4.04
• LOG S: -4.46
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 5