N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 469584
• Molecular Formular: C19H17FN6O
• Molecular Mass: 364.3762832
• Monoisotopic Mass: 364.14478741
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1cn(nc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C19H17FN6O/c1-25-7-3-6-18(25)16-9-17(24-23-16)19(27)21-10-13-11-22-26(12-13)15-5-2-4-14(20)8-15/h2-9,11-12H,10H2,1H3,(H,21,27)(H,23,24)
• InChIKey: OZKPLVYXMXEJJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.372463
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4812787
• LogD (pH = 7.4): 2.4768877
• Log P: 2.4813778
• Molar Refractivity: 101.0859 cm^3
• Polarizability: 38.549877 Å^3
• Polar Surface Area: 80.53 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: 1.51
• LOG S: -3.15
• Polar Surface Area: 80.53 Å^2
• Rotatable Bonds: 5