N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-(4-fluorophenyl)pyrrolidine-1-carboxamide

• ChemBase ID: 390011
• Molecular Formular: C16H19FN4O
• Molecular Mass: 302.3466632
• Monoisotopic Mass: 302.15428947
• SMILES: C(=O)(N1C(c2ccc(cc2)F)CCC1)Nc1c(nn(c1)C)C
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)Nc1cn(nc1C)C
• InChI: InChI=1S/C16H19FN4O/c1-11-14(10-20(2)19-11)18-16(22)21-9-3-4-15(21)12-5-7-13(17)8-6-12/h5-8,10,15H,3-4,9H2,1-2H3,(H,18,22)
• InChIKey: IKYKSERDZPITRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-(4-fluorophenyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(1,3-dimethylpyrazol-4-yl)-2-(4-fluorophenyl)pyrrolidine-1-carboxamide
• Synonyms: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-(4-fluorophenyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.181117
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.216493
• LogD (pH = 7.4): 2.2166612
• Log P: 2.2167325
• Molar Refractivity: 94.9262 cm^3
• Polarizability: 30.751846 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 1
• Log P: 1.81
• LOG S: -2.95