N-methyl-N-phenyl-2-{3-[3-(pyrimidin-5-yl)phenyl]-1H-pyrazol-1-yl}acetamide

• ChemBase ID: 585434
• Molecular Formular: C22H19N5O
• Molecular Mass: 369.41916
• Monoisotopic Mass: 369.15896025
• SMILES: n1n(CC(=O)N(c2ccccc2)C)ccc1c1cc(c2cncnc2)ccc1
• Canonical SMILES: O=C(N(c1ccccc1)C)Cn1ccc(n1)c1cccc(c1)c1cncnc1
• InChI: InChI=1S/C22H19N5O/c1-26(20-8-3-2-4-9-20)22(28)15-27-11-10-21(25-27)18-7-5-6-17(12-18)19-13-23-16-24-14-19/h2-14,16H,15H2,1H3
• InChIKey: YTIXMZLYSIQSTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-phenyl-2-{3-[3-(pyrimidin-5-yl)phenyl]-1H-pyrazol-1-yl}acetamide
• IUPAC Traditional name: N-methyl-N-phenyl-2-{3-[3-(pyrimidin-5-yl)phenyl]pyrazol-1-yl}acetamide
• Synonyms: N-methyl-N-phenyl-2-{3-[3-(5-pyrimidinyl)phenyl]-1H-pyrazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9341307
• LogD (pH = 7.4): 2.9342463
• Log P: 2.9342477
• Molar Refractivity: 119.0039 cm^3
• Polarizability: 43.63037 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.96
• LOG S: -4.42
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5