3-(2-fluorophenyl)-N-methyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase ID: 344260
• Molecular Formular: C18H20FN5O
• Molecular Mass: 341.3827032
• Monoisotopic Mass: 341.16518851
• SMILES: c1(c(c2c(F)cccc2)n[nH]c1)C(=O)N(Cc1cn(nc1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1c[nH]nc1c1ccccc1F)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C18H20FN5O/c1-12(2)24-11-13(8-21-24)10-23(3)18(25)15-9-20-22-17(15)14-6-4-5-7-16(14)19/h4-9,11-12H,10H2,1-3H3,(H,20,22)
• InChIKey: CRWFEDGPNVSAMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-N-methyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-(2-fluorophenyl)-N-[(1-isopropylpyrazol-4-yl)methyl]-N-methyl-1H-pyrazole-4-carboxamide
• Synonyms: 3-(2-fluorophenyl)-N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N-methyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.487918
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6767917
• LogD (pH = 7.4): 2.6734087
• Log P: 2.6769161
• Molar Refractivity: 106.2812 cm^3
• Polarizability: 36.11296 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.67
• LOG S: -3.12
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5