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

• ChemBase编号: 588558
• 分子式: C21H21ClN4O5S
• 平均质量: 476.93324
• 单一同位素质量: 476.09211847
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1n(nc(c1)C)C
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2cc(nn2C)C)cc(c1)NS(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C21H21ClN4O5S/c1-13-8-18(26(2)24-13)20(27)23-12-14-9-15(21(28)31-3)11-16(10-14)25-32(29,30)19-7-5-4-6-17(19)22/h4-11,25H,12H2,1-3H3,(H,23,27)
• InChIKey: MFOVLJWVXSMPTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.037617
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3353481
• LogD (pH = 7.4): 1.9287753
• Log P: 2.3464537
• 摩尔折射率: 131.6804 cm^3
• 极化性: 46.228455 Å^3
• 极化表面积: 119.39 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: 7
• 质子供体: 2
• Log P: 2.98
• LOG S: -5.73
• 极化表面积: 119.39 Å^2
• 可自由旋转的化学键: 6