(3S,4S)-3-hydroxy-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)-4-(morpholin-4-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 728468
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(cc(nn1C)c1ccccc1)NC(=O)N1C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)C(=O)Nc1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C19H25N5O3/c1-22-18(11-15(21-22)14-5-3-2-4-6-14)20-19(26)24-12-16(17(25)13-24)23-7-9-27-10-8-23/h2-6,11,16-17,25H,7-10,12-13H2,1H3,(H,20,26)/t16-,17-/m0/s1
• InChIKey: DWBJDBVFGNXPQH-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-3-hydroxy-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)-4-(morpholin-4-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3S,4S)-3-hydroxy-N-(2-methyl-5-phenylpyrazol-3-yl)-4-(morpholin-4-yl)pyrrolidine-1-carboxamide
• Synonyms: (3S*,4S*)-3-hydroxy-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)-4-morpholin-4-ylpyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.121481
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.21637872
• LogD (pH = 7.4): 0.9105965
• Log P: 0.9330408
• Molar Refractivity: 113.0693 cm^3
• Polarizability: 40.13602 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.28
• LOG S: -2.98
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 3