2,3-difluoro-6-methoxy-N-methyl-N-(1H-pyrazol-3-ylmethyl)benzamide

• ChemBase ID: 780754
• Molecular Formular: C13H13F2N3O2
• Molecular Mass: 281.2580264
• Monoisotopic Mass: 281.09758311
• SMILES: c1(C(=O)N(Cc2n[nH]cc2)C)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1C(=O)N(Cc1cc[nH]n1)C)F)F
• InChI: InChI=1S/C13H13F2N3O2/c1-18(7-8-5-6-16-17-8)13(19)11-10(20-2)4-3-9(14)12(11)15/h3-6H,7H2,1-2H3,(H,16,17)
• InChIKey: OQWFQPCDTMPTHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluoro-6-methoxy-N-methyl-N-(1H-pyrazol-3-ylmethyl)benzamide
• IUPAC Traditional name: 2,3-difluoro-6-methoxy-N-methyl-N-(1H-pyrazol-3-ylmethyl)benzamide
• Synonyms: 2,3-difluoro-6-methoxy-N-methyl-N-(1H-pyrazol-3-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Log P: 1.5090998
• Molar Refractivity: 69.6036 cm^3
• Polarizability: 25.27478 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.185405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5090415
• LogD (pH = 7.4): 1.509099

供应商提供(Chembridge)

• Log P: 0.5
• LOG S: -1.68
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1