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

• ChemBase编号: 827705
• 分子式: C24H23F3N4O4
• 平均质量: 488.4590296
• 单一同位素质量: 488.1671399
• SMILES: n1(nc(cc1C)C)CC(=O)NCc1cc(C(=O)OC)cc(NC(=O)c2cc(C(F)(F)F)ccc2)c1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)Cn2nc(cc2C)C)cc(c1)NC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H23F3N4O4/c1-14-7-15(2)31(30-14)13-21(32)28-12-16-8-18(23(34)35-3)11-20(9-16)29-22(33)17-5-4-6-19(10-17)24(25,26)27/h4-11H,12-13H2,1-3H3,(H,28,32)(H,29,33)
• InChIKey: JLXPPSKOOVENDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.31226
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.32192
• LogD (pH = 7.4): 3.3244007
• Log P: 3.3244374
• 摩尔折射率: 135.6512 cm^3
• 极化性: 45.165142 Å^3
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.49
• LOG S: -7.64
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 7