methyl 3-{[(3-ethyl-1-methyl-1H-pyrazol-5-yl)formamido]methyl}-5-(4-fluorobenzenesulfonamido)benzoate

• ChemBase编号: 496985
• 分子式: C22H23FN4O5S
• 平均质量: 474.5052232
• 单一同位素质量: 474.13731908
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1n(nc(c1)CC)C)c1ccc(cc1)F
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2cc(nn2C)CC)cc(c1)NS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C22H23FN4O5S/c1-4-17-12-20(27(2)25-17)21(28)24-13-14-9-15(22(29)32-3)11-18(10-14)26-33(30,31)19-7-5-16(23)6-8-19/h5-12,26H,4,13H2,1-3H3,(H,24,28)
• InChIKey: ZSOPLJHASYAUOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(3-ethyl-1-methyl-1H-pyrazol-5-yl)formamido]methyl}-5-(4-fluorobenzenesulfonamido)benzoate
• IUPAC传统名: methyl 3-{[(5-ethyl-2-methylpyrazol-3-yl)formamido]methyl}-5-(4-fluorobenzenesulfonamido)benzoate
• 别名: methyl 3-({[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]amino}methyl)-5-{[(4-fluorophenyl)sulfonyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 7.813019
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.583683
• LogD (pH = 7.4): 2.4624975
• Log P: 2.5856466
• 摩尔折射率: 131.7189 cm^3
• 极化性: 45.846733 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: 3.24
• LOG S: -6.08
• 极化表面积: 119.39 Å^2
• 可自由旋转的化学键: 6