3-[({4-[3-(1H-pyrazol-3-yl)phenyl]phenyl}methyl)amino]propan-1-ol

• ChemBase ID: 551578
• Molecular Formular: C19H21N3O
• Molecular Mass: 307.38954
• Monoisotopic Mass: 307.16846231
• SMILES: n1c(c2cc(c3ccc(cc3)CNCCCO)ccc2)cc[nH]1
• Canonical SMILES: OCCCNCc1ccc(cc1)c1cccc(c1)c1cc[nH]n1
• InChI: InChI=1S/C19H21N3O/c23-12-2-10-20-14-15-5-7-16(8-6-15)17-3-1-4-18(13-17)19-9-11-21-22-19/h1,3-9,11,13,20,23H,2,10,12,14H2,(H,21,22)
• InChIKey: XQWILZPITBAVMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({4-[3-(1H-pyrazol-3-yl)phenyl]phenyl}methyl)amino]propan-1-ol
• IUPAC Traditional name: 3-[({4-[3-(1H-pyrazol-3-yl)phenyl]phenyl}methyl)amino]propan-1-ol
• Synonyms: 3-({[3'-(1H-pyrazol-3-yl)-4-biphenylyl]methyl}amino)-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.780309
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.262995
• LogD (pH = 7.4): 0.9411125
• Log P: 2.8859375
• Molar Refractivity: 94.0515 cm^3
• Polarizability: 38.68806 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.33
• LOG S: -3.28
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 7