methyl 3-{[(1,3-dimethyl-1H-pyrazol-5-yl)formamido]methyl}-5-[(2E)-3-(3-fluorophenyl)prop-2-enamido]benzoate

• ChemBase编号: 644772
• 分子式: C24H23FN4O4
• 平均质量: 450.4622232
• 单一同位素质量: 450.17033346
• SMILES: c1(n(nc(c1)C)C)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)/C=C/c2cc(F)ccc2)c1
• Canonical SMILES: COC(=O)c1cc(NC(=O)/C=C/c2cccc(c2)F)cc(c1)CNC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C24H23FN4O4/c1-15-9-21(29(2)28-15)23(31)26-14-17-10-18(24(32)33-3)13-20(12-17)27-22(30)8-7-16-5-4-6-19(25)11-16/h4-13H,14H2,1-3H3,(H,26,31)(H,27,30)/b8-7+
• InChIKey: VELZAWSWQNHFMQ-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(1,3-dimethyl-1H-pyrazol-5-yl)formamido]methyl}-5-[(2E)-3-(3-fluorophenyl)prop-2-enamido]benzoate
• IUPAC传统名: methyl 3-{[(2,5-dimethylpyrazol-3-yl)formamido]methyl}-5-[(2E)-3-(3-fluorophenyl)prop-2-enamido]benzoate
• 别名: methyl 3-({[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}methyl)-5-{[(2E)-3-(3-fluorophenyl)-2-propenoyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 13.867059
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9944637
• LogD (pH = 7.4): 2.9945862
• Log P: 2.994588
• 摩尔折射率: 135.539 cm^3
• 极化性: 45.21135 Å^3
• 极化表面积: 102.32 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: 6
• 质子供体: 2
• Log P: 3.82
• LOG S: -7.54
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 7