3-(2-fluoro-4-methoxyphenyl)-4-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-1-phenyl-1H-pyrazole

• ChemBase ID: 703115
• Molecular Formular: C23H26FN3O2
• Molecular Mass: 395.4698432
• Monoisotopic Mass: 395.20090531
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1Cc1cn(nc1c1ccc(cc1F)OC)c1ccccc1
• InChI: InChI=1S/C23H26FN3O2/c1-28-16-19-9-6-12-26(19)14-17-15-27(18-7-4-3-5-8-18)25-23(17)21-11-10-20(29-2)13-22(21)24/h3-5,7-8,10-11,13,15,19H,6,9,12,14,16H2,1-2H3/t19-/m0/s1
• InChIKey: IHXFRHZKTOTQSI-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluoro-4-methoxyphenyl)-4-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-1-phenyl-1H-pyrazole
• IUPAC Traditional name: 3-(2-fluoro-4-methoxyphenyl)-4-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-1-phenylpyrazole
• Synonyms: 3-(2-fluoro-4-methoxyphenyl)-4-{[(2S)-2-(methoxymethyl)-1-pyrrolidinyl]methyl}-1-phenyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5455115
• LogD (pH = 7.4): 3.2932258
• Log P: 4.4371567
• Molar Refractivity: 112.6609 cm^3
• Polarizability: 44.91305 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.02
• LOG S: -4.51
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 7