3-{[methyl({[3-(1H-pyrazol-1-yl)phenyl]methyl})amino]methyl}pyridin-2-ol

• ChemBase ID: 530263
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: n1(nccc1)c1cc(CN(Cc2c(nccc2)O)C)ccc1
• Canonical SMILES: CN(Cc1cccnc1O)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H18N4O/c1-20(13-15-6-3-8-18-17(15)22)12-14-5-2-7-16(11-14)21-10-4-9-19-21/h2-11H,12-13H2,1H3,(H,18,22)
• InChIKey: VJXLOIVHLAQCEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[methyl({[3-(1H-pyrazol-1-yl)phenyl]methyl})amino]methyl}pyridin-2-ol
• IUPAC Traditional name: 3-{[methyl({[3-(pyrazol-1-yl)phenyl]methyl})amino]methyl}pyridin-2-ol
• Synonyms: 3-({methyl[3-(1H-pyrazol-1-yl)benzyl]amino}methyl)-2-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.431336
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19363296
• LogD (pH = 7.4): 1.5248237
• Log P: 2.6472123
• Molar Refractivity: 87.7125 cm^3
• Polarizability: 33.768482 Å^3
• Polar Surface Area: 54.18 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: 2.54
• LOG S: -2.51
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 5