3-(3-fluorophenyl)-4-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazole

• ChemBase ID: 662508
• Molecular Formular: C16H18FN3O2
• Molecular Mass: 303.3314232
• Monoisotopic Mass: 303.13830505
• SMILES: c1(C(=O)N2[C@@H](COC)CCC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: COC[C@H]1CCCN1C(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C16H18FN3O2/c1-22-10-13-6-3-7-20(13)16(21)14-9-18-19-15(14)11-4-2-5-12(17)8-11/h2,4-5,8-9,13H,3,6-7,10H2,1H3,(H,18,19)/t13-/m1/s1
• InChIKey: CKZMFQQONGECBZ-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-4-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazole
• IUPAC Traditional name: 3-(3-fluorophenyl)-4-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazole
• Synonyms: 3-(3-fluorophenyl)-4-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.523649
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1697621
• LogD (pH = 7.4): 2.1694643
• Log P: 2.1697888
• Molar Refractivity: 81.8525 cm^3
• Polarizability: 31.602116 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.62
• LOG S: -1.94
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4