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

• ChemBase ID: 563153
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: n1(nccc1)c1ccc(CN(Cc2occc2)C(CO)CC)cc1
• Canonical SMILES: CCC(N(Cc1ccco1)Cc1ccc(cc1)n1cccn1)CO
• InChI: InChI=1S/C19H23N3O2/c1-2-17(15-23)21(14-19-5-3-12-24-19)13-16-6-8-18(9-7-16)22-11-4-10-20-22/h3-12,17,23H,2,13-15H2,1H3
• InChIKey: NIVZODQEBNWBBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18444046
• LogD (pH = 7.4): 1.9407122
• Log P: 3.0341763
• Molar Refractivity: 95.201 cm^3
• Polarizability: 37.05831 Å^3
• Polar Surface Area: 54.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.24
• LOG S: -3.33
• Polar Surface Area: 54.43 Å^2
• Rotatable Bonds: 8