N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 555113
• Molecular Formular: C19H24FN5O2
• Molecular Mass: 373.4245632
• Monoisotopic Mass: 373.19140325
• SMILES: c1([nH]nc(c1)C)C(=O)N[C@H]1C[C@H](N(Cc2c(F)cccc2)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1F)NC(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C19H24FN5O2/c1-3-21-19(27)17-9-14(22-18(26)16-8-12(2)23-24-16)11-25(17)10-13-6-4-5-7-15(13)20/h4-8,14,17H,3,9-11H2,1-2H3,(H,21,27)(H,22,26)(H,23,24)/t14-,17-/m0/s1
• InChIKey: NAONJVFKBNFARA-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.872145
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.15776421
• LogD (pH = 7.4): 0.68578243
• Log P: 0.7006199
• Molar Refractivity: 100.9016 cm^3
• Polarizability: 37.77951 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.38
• LOG S: -2.91
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6