methyl 3-(2-chlorobenzenesulfonamido)-5-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamido]methyl}benzoate

• ChemBase编号: 552205
• 分子式: C22H23ClN4O5S
• 平均质量: 490.95982
• 单一同位素质量: 490.10776854
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)Cn1nc(cc1C)C
• Canonical SMILES: COC(=O)c1cc(CNC(=O)Cn2nc(cc2C)C)cc(c1)NS(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C22H23ClN4O5S/c1-14-8-15(2)27(25-14)13-21(28)24-12-16-9-17(22(29)32-3)11-18(10-16)26-33(30,31)20-7-5-4-6-19(20)23/h4-11,26H,12-13H2,1-3H3,(H,24,28)
• InChIKey: CIGDDBNAYRSCMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-chlorobenzenesulfonamido)-5-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamido]methyl}benzoate
• IUPAC传统名: methyl 3-(2-chlorobenzenesulfonamido)-5-{[2-(3,5-dimethylpyrazol-1-yl)acetamido]methyl}benzoate
• 别名: methyl 3-{[(2-chlorophenyl)sulfonyl]amino}-5-({[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 7.0376897
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4329164
• LogD (pH = 7.4): 2.0287077
• Log P: 2.4464142
• 摩尔折射率: 135.781 cm^3
• 极化性: 48.258224 Å^3
• 极化表面积: 119.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.82
• LOG S: -5.29
• 极化表面积: 119.39 Å^2
• 可自由旋转的化学键: 7