N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-1-methyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 324982
• Molecular Formular: C19H24FN5O2
• Molecular Mass: 373.4245632
• Monoisotopic Mass: 373.19140325
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2cn(nc2)C)C1)Cc1cc(F)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)F)NC(=O)c1cnn(c1)C
• InChI: InChI=1S/C19H24FN5O2/c1-3-21-19(27)17-8-16(23-18(26)14-9-22-24(2)11-14)12-25(17)10-13-5-4-6-15(20)7-13/h4-7,9,11,16-17H,3,8,10,12H2,1-2H3,(H,21,27)(H,23,26)/t16-,17+/m1/s1
• InChIKey: GJEHRIGWBHPGJF-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-1-methyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide
• Synonyms: (4R)-N-ethyl-1-(3-fluorobenzyl)-4-{[(1-methyl-1H-pyrazol-4-yl)carbonyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.468995
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1259581
• LogD (pH = 7.4): 0.7545155
• Log P: 0.77292466
• Molar Refractivity: 111.6486 cm^3
• Polarizability: 37.7776 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.04
• LOG S: -3.2
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6