ethyl 5-[({4-[4-(2,4-dimethylbenzamido)-1H-pyrazol-1-yl]phenyl}formamido)methyl]furan-2-carboxylate

• ChemBase ID: 442770
• Molecular Formular: C27H26N4O5
• Molecular Mass: 486.51914
• Monoisotopic Mass: 486.19031995
• SMILES: n1(ncc(c1)NC(=O)c1c(cc(cc1)C)C)c1ccc(C(=O)NCc2oc(C(=O)OCC)cc2)cc1
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNC(=O)c1ccc(cc1)n1ncc(c1)NC(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C27H26N4O5/c1-4-35-27(34)24-12-10-22(36-24)15-28-25(32)19-6-8-21(9-7-19)31-16-20(14-29-31)30-26(33)23-11-5-17(2)13-18(23)3/h5-14,16H,4,15H2,1-3H3,(H,28,32)(H,30,33)
• InChIKey: QLVVJFLUDRYLEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[({4-[4-(2,4-dimethylbenzamido)-1H-pyrazol-1-yl]phenyl}formamido)methyl]furan-2-carboxylate
• IUPAC Traditional name: ethyl 5-[({4-[4-(2,4-dimethylbenzamido)pyrazol-1-yl]phenyl}formamido)methyl]furan-2-carboxylate
• Synonyms: ethyl 5-{[(4-{4-[(2,4-dimethylbenzoyl)amino]-1H-pyrazol-1-yl}benzoyl)amino]methyl}-2-furoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.526573
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.3171053
• LogD (pH = 7.4): 4.317114
• Log P: 4.317114
• Molar Refractivity: 137.6656 cm^3
• Polarizability: 50.960594 Å^3
• Polar Surface Area: 115.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.38
• LOG S: -8.38
• Polar Surface Area: 115.46 Å^2
• Rotatable Bonds: 7