N-{[(2S,4S)-4-fluoro-1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl]methyl}pyrrolidine-1-carboxamide

• ChemBase ID: 566533
• Molecular Formular: C19H25FN6O2
• Molecular Mass: 388.4392032
• Monoisotopic Mass: 388.20230229
• SMILES: c1(C(=O)N2[C@@H](C[C@@H](C2)F)CNC(=O)N2CCCC2)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)c1[nH]nc(c1)c1cccn1C)CNC(=O)N1CCCC1
• InChI: InChI=1S/C19H25FN6O2/c1-24-6-4-5-17(24)15-10-16(23-22-15)18(27)26-12-13(20)9-14(26)11-21-19(28)25-7-2-3-8-25/h4-6,10,13-14H,2-3,7-9,11-12H2,1H3,(H,21,28)(H,22,23)/t13-,14-/m0/s1
• InChIKey: MGLHZDNIQXJTQL-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoro-1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl]methyl}pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoro-1-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]pyrrolidin-2-yl]methyl}pyrrolidine-1-carboxamide
• Synonyms: N-[((2S,4S)-4-fluoro-1-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}pyrrolidin-2-yl)methyl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.340394
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.50241405
• LogD (pH = 7.4): 0.49765408
• Log P: 0.50248593
• Molar Refractivity: 103.0336 cm^3
• Polarizability: 39.42814 Å^3
• Polar Surface Area: 86.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.43
• LOG S: -2.98
• Polar Surface Area: 86.26 Å^2
• Rotatable Bonds: 4