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

• ChemBase ID: 690660
• Molecular Formular: C19H18N4
• Molecular Mass: 302.37302
• Monoisotopic Mass: 302.1531466
• SMILES: n1(nccc1)c1c(CN(Cc2cc(C#N)ccc2)C)cccc1
• Canonical SMILES: N#Cc1cccc(c1)CN(Cc1ccccc1n1cccn1)C
• InChI: InChI=1S/C19H18N4/c1-22(14-17-7-4-6-16(12-17)13-20)15-18-8-2-3-9-19(18)23-11-5-10-21-23/h2-12H,14-15H2,1H3
• InChIKey: PWRTWXBCLPAROB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7042248
• LogD (pH = 7.4): 2.455223
• Log P: 3.5810304
• Molar Refractivity: 93.2966 cm^3
• Polarizability: 35.931988 Å^3
• Polar Surface Area: 44.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

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