2-{[(4-fluorophenyl)methyl]({[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl})amino}butan-1-ol

• ChemBase ID: 762224
• Molecular Formular: C22H26FN3O
• Molecular Mass: 367.4597432
• Monoisotopic Mass: 367.20599069
• SMILES: n1(nccc1)Cc1c(CN(Cc2ccc(F)cc2)C(CO)CC)cccc1
• Canonical SMILES: CCC(N(Cc1ccccc1Cn1cccn1)Cc1ccc(cc1)F)CO
• InChI: InChI=1S/C22H26FN3O/c1-2-22(17-27)25(14-18-8-10-21(23)11-9-18)15-19-6-3-4-7-20(19)16-26-13-5-12-24-26/h3-13,22,27H,2,14-17H2,1H3
• InChIKey: HBGMWCZGGFXZPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-fluorophenyl)methyl]({[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl})amino}butan-1-ol
• IUPAC Traditional name: 2-{[(4-fluorophenyl)methyl]({[2-(pyrazol-1-ylmethyl)phenyl]methyl})amino}butan-1-ol
• Synonyms: 2-{(4-fluorobenzyl)[2-(1H-pyrazol-1-ylmethyl)benzyl]amino}butan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111938
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0703089
• LogD (pH = 7.4): 2.7309048
• Log P: 4.183146
• Molar Refractivity: 118.1808 cm^3
• Polarizability: 40.92215 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.99
• LOG S: -4.28
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 9