1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 646781
• Molecular Formular: C22H28N6O
• Molecular Mass: 392.49732
• Monoisotopic Mass: 392.23245955
• SMILES: c1(c(nn(c1)CC)C)CN1C(C(=O)Nc2ccc(n3c(ncc3)C)cc2)CCC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCCC1C(=O)Nc1ccc(cc1)n1ccnc1C)C
• InChI: InChI=1S/C22H28N6O/c1-4-27-15-18(16(2)25-27)14-26-12-5-6-21(26)22(29)24-19-7-9-20(10-8-19)28-13-11-23-17(28)3/h7-11,13,15,21H,4-6,12,14H2,1-3H3,(H,24,29)
• InChIKey: GEBIAQIZUTULGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.551134
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.35431135
• LogD (pH = 7.4): 1.9207373
• Log P: 2.246949
• Molar Refractivity: 136.8815 cm^3
• Polarizability: 43.983467 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.71
• LOG S: -4.72
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5