1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase ID: 508940
• Molecular Formular: C25H29FN4O
• Molecular Mass: 420.5223632
• Monoisotopic Mass: 420.23253979
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)F)CN1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: COc1ccc(cc1F)c1n[nH]cc1CN1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H29FN4O/c1-31-24-9-7-20(15-23(24)26)25-21(16-27-28-25)17-29-10-12-30(13-11-29)22-8-6-18-4-2-3-5-19(18)14-22/h2-5,7,9,15-16,22H,6,8,10-14,17H2,1H3,(H,27,28)
• InChIKey: KHWAWUHSFXSGSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC Traditional name: 1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• Synonyms: 1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.471803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4856217
• LogD (pH = 7.4): 3.1181812
• Log P: 4.6414113
• Molar Refractivity: 122.7304 cm^3
• Polarizability: 47.867115 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.73
• LOG S: -4.04
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 4