2-chloro-4,5-difluoro-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)benzamide

• ChemBase ID: 361496
• Molecular Formular: C16H18ClF2N3O
• Molecular Mass: 341.7834264
• Monoisotopic Mass: 341.11064633
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)CC(C)C)c(cc(c(c1)F)F)Cl
• Canonical SMILES: CC(CN(C(=O)c1cc(F)c(cc1Cl)F)Cc1cnn(c1)C)C
• InChI: InChI=1S/C16H18ClF2N3O/c1-10(2)7-22(9-11-6-20-21(3)8-11)16(23)12-4-14(18)15(19)5-13(12)17/h4-6,8,10H,7,9H2,1-3H3
• InChIKey: IRDFUQAQYUQJFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4,5-difluoro-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)benzamide
• IUPAC Traditional name: 2-chloro-4,5-difluoro-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
• Synonyms: 2-chloro-4,5-difluoro-N-isobutyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5572426
• LogD (pH = 7.4): 3.557322
• Log P: 3.5573232
• Molar Refractivity: 97.4276 cm^3
• Polarizability: 31.879423 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.41
• LOG S: -4.6
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5