methyl (2S)-1-{4-[4-(furan-3-amido)-1H-pyrazol-1-yl]benzoyl}pyrrolidine-2-carboxylate

• ChemBase ID: 394149
• Molecular Formular: C21H20N4O5
• Molecular Mass: 408.4073
• Monoisotopic Mass: 408.14336976
• SMILES: N1(C(=O)c2ccc(n3ncc(c3)NC(=O)c3cocc3)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)c1cocc1
• InChI: InChI=1S/C21H20N4O5/c1-29-21(28)18-3-2-9-24(18)20(27)14-4-6-17(7-5-14)25-12-16(11-22-25)23-19(26)15-8-10-30-13-15/h4-8,10-13,18H,2-3,9H2,1H3,(H,23,26)/t18-/m0/s1
• InChIKey: ZKEVSKGBOQGYSP-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-{4-[4-(furan-3-amido)-1H-pyrazol-1-yl]benzoyl}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-{4-[4-(furan-3-amido)pyrazol-1-yl]benzoyl}pyrrolidine-2-carboxylate
• Synonyms: methyl 1-{4-[4-(3-furoylamino)-1H-pyrazol-1-yl]benzoyl}-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.44483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8308095
• LogD (pH = 7.4): 1.8308144
• Log P: 1.8308182
• Molar Refractivity: 109.4784 cm^3
• Polarizability: 40.8664 Å^3
• Polar Surface Area: 106.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.98
• LOG S: -5.09
• Polar Surface Area: 106.67 Å^2
• Rotatable Bonds: 5