(2S,4R)-4-amino-1-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbonyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 778178
• Molecular Formular: C18H22FN5O2
• Molecular Mass: 359.3979832
• Monoisotopic Mass: 359.17575319
• SMILES: c1(C(=O)N2[C@H](C(=O)NC)C[C@H](C2)N)c(n(nc1C)c1ccc(cc1)F)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1c(C)nn(c1C)c1ccc(cc1)F)N
• InChI: InChI=1S/C18H22FN5O2/c1-10-16(11(2)24(22-10)14-6-4-12(19)5-7-14)18(26)23-9-13(20)8-15(23)17(25)21-3/h4-7,13,15H,8-9,20H2,1-3H3,(H,21,25)/t13-,15+/m1/s1
• InChIKey: CFSRQKCOLNJPEW-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbonyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]carbonyl}-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111806
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8512535
• LogD (pH = 7.4): -1.6489987
• Log P: 0.08858128
• Molar Refractivity: 96.3143 cm^3
• Polarizability: 36.520668 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.46
• LOG S: -2.74
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 3