N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 665668
• Molecular Formular: C19H25FN4O
• Molecular Mass: 344.4264032
• Monoisotopic Mass: 344.20123966
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCC(c1c(F)cccc1)N1CCCC1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCC(c1ccccc1F)N1CCCC1
• InChI: InChI=1S/C19H25FN4O/c1-14(2)24-13-15(11-22-24)19(25)21-12-18(23-9-5-6-10-23)16-7-3-4-8-17(16)20/h3-4,7-8,11,13-14,18H,5-6,9-10,12H2,1-2H3,(H,21,25)
• InChIKey: GVCCFJRUSXYUPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1-isopropylpyrazole-4-carboxamide
• Synonyms: N-[2-(2-fluorophenyl)-2-(1-pyrrolidinyl)ethyl]-1-isopropyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3920355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6969416
• LogD (pH = 7.4): 2.294838
• Log P: 2.6001892
• Molar Refractivity: 108.1632 cm^3
• Polarizability: 36.51991 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: 1.81
• LOG S: -3.26
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6