N-methyl-2-[methyl(pyridin-3-ylmethyl)amino]-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase ID: 529149
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1(nccc1)c1ccc(CN(C(=O)CN(Cc2cnccc2)C)C)cc1
• Canonical SMILES: CN(CC(=O)N(Cc1ccc(cc1)n1cccn1)C)Cc1cccnc1
• InChI: InChI=1S/C20H23N5O/c1-23(14-18-5-3-10-21-13-18)16-20(26)24(2)15-17-6-8-19(9-7-17)25-12-4-11-22-25/h3-13H,14-16H2,1-2H3
• InChIKey: AYYZXLYRZVUWFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[methyl(pyridin-3-ylmethyl)amino]-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC Traditional name: N-methyl-2-[methyl(pyridin-3-ylmethyl)amino]-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• Synonyms: N~1~,N~2~-dimethyl-N~1~-[4-(1H-pyrazol-1-yl)benzyl]-N~2~-(3-pyridinylmethyl)glycinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.36813486
• LogD (pH = 7.4): 1.5406557
• Log P: 1.6256546
• Molar Refractivity: 103.1183 cm^3
• Polarizability: 39.88963 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.7
• LOG S: -1.9
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 7