4-{[methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl})amino]methyl}benzonitrile

• ChemBase ID: 580190
• Molecular Formular: C19H18N4
• Molecular Mass: 302.37302
• Monoisotopic Mass: 302.1531466
• SMILES: n1(nccc1)c1ccc(CN(Cc2ccc(C#N)cc2)C)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CN(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C19H18N4/c1-22(14-17-5-3-16(13-20)4-6-17)15-18-7-9-19(10-8-18)23-12-2-11-21-23/h2-12H,14-15H2,1H3
• InChIKey: XOENJQVUOFEDNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl})amino]methyl}benzonitrile
• IUPAC Traditional name: 4-{[methyl({[4-(pyrazol-1-yl)phenyl]methyl})amino]methyl}benzonitrile
• Synonyms: 4-({methyl[4-(1H-pyrazol-1-yl)benzyl]amino}methyl)benzonitrile

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.23
• LOG S: -3.42
• Polar Surface Area: 44.85 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0

JChem

• Molar Refractivity: 93.2966 cm^3
• Polarizability: 35.930584 Å^3
• Polar Surface Area: 44.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.71987396
• LogD (pH = 7.4): 2.4740174
• Log P: 3.5810304