methyl (2S)-1-{4-[4-(2,4-dimethylbenzamido)-1H-pyrazol-1-yl]benzoyl}pyrrolidine-2-carboxylate

• ChemBase ID: 510568
• Molecular Formular: C25H26N4O4
• Molecular Mass: 446.49834
• Monoisotopic Mass: 446.19540533
• SMILES: N1(C(=O)c2ccc(n3ncc(c3)NC(=O)c3c(cc(cc3)C)C)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C25H26N4O4/c1-16-6-11-21(17(2)13-16)23(30)27-19-14-26-29(15-19)20-9-7-18(8-10-20)24(31)28-12-4-5-22(28)25(32)33-3/h6-11,13-15,22H,4-5,12H2,1-3H3,(H,27,30)/t22-/m0/s1
• InChIKey: AADCPTPMRJZATJ-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-{4-[4-(2,4-dimethylbenzamido)-1H-pyrazol-1-yl]benzoyl}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-{4-[4-(2,4-dimethylbenzamido)pyrazol-1-yl]benzoyl}pyrrolidine-2-carboxylate
• Synonyms: methyl 1-(4-{4-[(2,4-dimethylbenzoyl)amino]-1H-pyrazol-1-yl}benzoyl)-L-prolinate

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.7174153
• Log P: 3.7174153
• Molar Refractivity: 127.0474 cm^3
• Polarizability: 47.46928 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.669166
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7174067

供应商提供(Chembridge)

• Log P: 3.47
• LOG S: -6.97
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1