N-(2,6-difluorophenyl)-3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)benzamide

• ChemBase ID: 493563
• Molecular Formular: C20H20F2N4O
• Molecular Mass: 370.3958064
• Monoisotopic Mass: 370.16051772
• SMILES: N(c1c(F)cccc1F)C(=O)c1cc(CN(Cc2cn(nc2)C)C)ccc1
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1cccc(c1)C(=O)Nc1c(F)cccc1F
• InChI: InChI=1S/C20H20F2N4O/c1-25(12-15-10-23-26(2)13-15)11-14-5-3-6-16(9-14)20(27)24-19-17(21)7-4-8-18(19)22/h3-10,13H,11-12H2,1-2H3,(H,24,27)
• InChIKey: HDBGIHMBCOLSOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-difluorophenyl)-3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)benzamide
• IUPAC Traditional name: N-(2,6-difluorophenyl)-3-({methyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)benzamide
• Synonyms: N-(2,6-difluorophenyl)-3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.941152
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6858411
• LogD (pH = 7.4): 3.20811
• Log P: 3.4442644
• Molar Refractivity: 114.083 cm^3
• Polarizability: 37.484882 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: 1.8
• LOG S: -3.44
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6