methyl 3-{[(1-methyl-1H-pyrazol-5-yl)formamido]methyl}-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate

• ChemBase编号: 763760
• 分子式: C21H19F3N4O5S
• 平均质量: 496.4595696
• 单一同位素质量: 496.10282539
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1n(ncc1)C)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)c1ccnn1C)NS(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H19F3N4O5S/c1-28-18(6-7-26-28)19(29)25-12-13-8-14(20(30)33-2)10-16(9-13)27-34(31,32)17-5-3-4-15(11-17)21(22,23)24/h3-11,27H,12H2,1-2H3,(H,25,29)
• InChIKey: BDJKFFVICJRECC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(1-methyl-1H-pyrazol-5-yl)formamido]methyl}-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate
• IUPAC传统名: methyl 3-{[(2-methylpyrazol-3-yl)formamido]methyl}-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate
• 别名: methyl 3-({[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}methyl)-5-({[3-(trifluoromethyl)phenyl]sulfonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 7.5959706
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4858007
• LogD (pH = 7.4): 2.3053288
• Log P: 2.4888873
• 摩尔折射率: 128.2578 cm^3
• 极化性: 43.76027 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: 3.42
• LOG S: -6.16
• 极化表面积: 119.39 Å^2
• 可自由旋转的化学键: 6