methyl 3-({[4-(3-fluorophenyl)phenyl]formamido}methyl)-5-[2-(1H-pyrazol-1-yl)acetamido]benzoate

• ChemBase编号: 378272
• 分子式: C27H23FN4O4
• 平均质量: 486.4943232
• 单一同位素质量: 486.17033346
• SMILES: n1(nccc1)CC(=O)Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1ccc(c2cc(F)ccc2)cc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ccc(cc2)c2cccc(c2)F)cc(c1)NC(=O)Cn1cccn1
• InChI: InChI=1S/C27H23FN4O4/c1-36-27(35)22-12-18(13-24(15-22)31-25(33)17-32-11-3-10-30-32)16-29-26(34)20-8-6-19(7-9-20)21-4-2-5-23(28)14-21/h2-15H,16-17H2,1H3,(H,29,34)(H,31,33)
• InChIKey: BZHVKFSOUMRROW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({[4-(3-fluorophenyl)phenyl]formamido}methyl)-5-[2-(1H-pyrazol-1-yl)acetamido]benzoate
• IUPAC传统名: methyl 3-({[4-(3-fluorophenyl)phenyl]formamido}methyl)-5-[2-(pyrazol-1-yl)acetamido]benzoate
• 别名: methyl 3-({[(3'-fluoro-4-biphenylyl)carbonyl]amino}methyl)-5-[(1H-pyrazol-1-ylacetyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.839245
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9054723
• LogD (pH = 7.4): 3.905582
• Log P: 3.9055848
• 摩尔折射率: 145.2889 cm^3
• 极化性: 50.896244 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: 4.39
• LOG S: -7.89
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 8