N-methyl-1-{[3-(5-methylfuran-2-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}pyrrolidine-3-carboxamide

• ChemBase ID: 572529
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(c(nn(c1)c1ccccc1)c1oc(cc1)C)CN1CC(C(=O)NC)CC1
• Canonical SMILES: CNC(=O)C1CCN(C1)Cc1cn(nc1c1ccc(o1)C)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-15-8-9-19(27-15)20-17(13-24-11-10-16(12-24)21(26)22-2)14-25(23-20)18-6-4-3-5-7-18/h3-9,14,16H,10-13H2,1-2H3,(H,22,26)
• InChIKey: AHSBCZDFWGYQII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1-{[3-(5-methylfuran-2-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-methyl-1-{[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl}pyrrolidine-3-carboxamide
• Synonyms: N-methyl-1-{[3-(5-methyl-2-furyl)-1-phenyl-1H-pyrazol-4-yl]methyl}pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.365853
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6267023
• LogD (pH = 7.4): 1.0284246
• Log P: 2.4945276
• Molar Refractivity: 105.613 cm^3
• Polarizability: 41.9082 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.22
• LOG S: -3.75
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 5