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

• ChemBase编号: 486153
• 分子式: C24H23F3N4O4
• 平均质量: 488.4590296
• 单一同位素质量: 488.1671399
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)c2cc(C(F)(F)F)ccc2)c1
• Canonical SMILES: CCc1nn(c(c1)C(=O)NCc1cc(cc(c1)C(=O)OC)NC(=O)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C24H23F3N4O4/c1-4-18-12-20(31(2)30-18)22(33)28-13-14-8-16(23(34)35-3)11-19(9-14)29-21(32)15-6-5-7-17(10-15)24(25,26)27/h5-12H,4,13H2,1-3H3,(H,28,33)(H,29,32)
• InChIKey: FMTXDFGORBMMSX-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-[3-(trifluoromethyl)benzamido]benzoate
• IUPAC传统名: methyl 3-{[(5-ethyl-2-methylpyrazol-3-yl)formamido]methyl}-5-[3-(trifluoromethyl)benzamido]benzoate
• 别名: methyl 3-({[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]amino}methyl)-5-{[3-(trifluoromethyl)benzoyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 12.311896
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9249156
• LogD (pH = 7.4): 3.9250064
• Log P: 3.9250128
• 摩尔折射率: 136.1775 cm^3
• 极化性: 44.969463 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: 4.18
• LOG S: -8.32
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 6