[(2S)-1-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-2-yl]methanol

• ChemBase ID: 471250
• Molecular Formular: C16H18FN3O3
• Molecular Mass: 319.3308232
• Monoisotopic Mass: 319.13321967
• SMILES: c1(C(=O)N2[C@H](CO)CCC2)n[nH]c(c1)COc1cc(F)ccc1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1n[nH]c(c1)COc1cccc(c1)F
• InChI: InChI=1S/C16H18FN3O3/c17-11-3-1-5-14(7-11)23-10-12-8-15(19-18-12)16(22)20-6-2-4-13(20)9-21/h1,3,5,7-8,13,21H,2,4,6,9-10H2,(H,18,19)/t13-/m0/s1
• InChIKey: FXHRGRPOXBFTEJ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-1-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S)-1-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-2-yl]methanol
• Synonyms: [(2S)-1-({5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-2-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.077334
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3662275
• LogD (pH = 7.4): 1.3653502
• Log P: 1.36624
• Molar Refractivity: 82.9184 cm^3
• Polarizability: 30.94218 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.5
• LOG S: -4.1
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 5