N'1-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}cyclopropane-1,1-dicarboxamide

• ChemBase ID: 379847
• Molecular Formular: C17H18F2N4O2
• Molecular Mass: 348.3472264
• Monoisotopic Mass: 348.13978228
• SMILES: C1(C(=O)NC(c2c(n(nc2)c2c(cc(cc2)F)F)C)C)(CC1)C(=O)N
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NC(=O)C1(CC1)C(=O)N)C
• InChI: InChI=1S/C17H18F2N4O2/c1-9(22-16(25)17(5-6-17)15(20)24)12-8-21-23(10(12)2)14-4-3-11(18)7-13(14)19/h3-4,7-9H,5-6H2,1-2H3,(H2,20,24)(H,22,25)
• InChIKey: DRQVSKJUVKOVNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'1-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}cyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: N'1-{1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}cyclopropane-1,1-dicarboxamide
• Synonyms: N~1~-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}cyclopropane-1,1-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.609728
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6256914
• LogD (pH = 7.4): 1.6257766
• Log P: 1.6257801
• Molar Refractivity: 87.7778 cm^3
• Polarizability: 33.18502 Å^3
• Polar Surface Area: 90.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.52
• LOG S: -2.18
• Polar Surface Area: 90.01 Å^2
• Rotatable Bonds: 5