3-{2-[ethyl({[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl})amino]-1-hydroxyethyl}phenol

• ChemBase ID: 445299
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: n1(nccc1)Cc1ccc(CN(CC(c2cc(O)ccc2)O)CC)cc1
• Canonical SMILES: CCN(CC(c1cccc(c1)O)O)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C21H25N3O2/c1-2-23(16-21(26)19-5-3-6-20(25)13-19)14-17-7-9-18(10-8-17)15-24-12-4-11-22-24/h3-13,21,25-26H,2,14-16H2,1H3
• InChIKey: HIRQPLUJEPZZGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[ethyl({[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl})amino]-1-hydroxyethyl}phenol
• IUPAC Traditional name: 3-{2-[ethyl({[4-(pyrazol-1-ylmethyl)phenyl]methyl})amino]-1-hydroxyethyl}phenol
• Synonyms: 3-(2-{ethyl[4-(1H-pyrazol-1-ylmethyl)benzyl]amino}-1-hydroxyethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.56019
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.032650523
• LogD (pH = 7.4): 1.5082263
• Log P: 2.7064056
• Molar Refractivity: 115.4213 cm^3
• Polarizability: 40.04028 Å^3
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.83
• LOG S: -2.59
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 8