N-(4-{[methyl({[2-(1H-pyrazol-1-yl)phenyl]methyl})amino]methyl}phenyl)acetamide

• ChemBase ID: 510530
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: n1(nccc1)c1c(CN(Cc2ccc(NC(=O)C)cc2)C)cccc1
• Canonical SMILES: CN(Cc1ccccc1n1cccn1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C20H22N4O/c1-16(25)22-19-10-8-17(9-11-19)14-23(2)15-18-6-3-4-7-20(18)24-13-5-12-21-24/h3-13H,14-15H2,1-2H3,(H,22,25)
• InChIKey: SADKXQGFYDUGDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[methyl({[2-(1H-pyrazol-1-yl)phenyl]methyl})amino]methyl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{[methyl({[2-(pyrazol-1-yl)phenyl]methyl})amino]methyl}phenyl)acetamide
• Synonyms: N-[4-({methyl[2-(1H-pyrazol-1-yl)benzyl]amino}methyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355079
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.058988802
• LogD (pH = 7.4): 1.6479769
• Log P: 2.9626446
• Molar Refractivity: 102.438 cm^3
• Polarizability: 38.95268 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.61
• LOG S: -3.87
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6