1-[2-(dimethylamino)ethyl]-5-oxo-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]pyrrolidine-3-carboxamide

• ChemBase ID: 832705
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: N1(C(=O)CC(C(=O)NCc2cc(n[nH]2)c2ccccc2)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCc1[nH]nc(c1)c1ccccc1)C
• InChI: InChI=1S/C19H25N5O2/c1-23(2)8-9-24-13-15(10-18(24)25)19(26)20-12-16-11-17(22-21-16)14-6-4-3-5-7-14/h3-7,11,15H,8-10,12-13H2,1-2H3,(H,20,26)(H,21,22)
• InChIKey: PUPSOYBIYUBDFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)ethyl]-5-oxo-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(dimethylamino)ethyl]-5-oxo-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]pyrrolidine-3-carboxamide
• Synonyms: 1-[2-(dimethylamino)ethyl]-5-oxo-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.103095
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4149745
• LogD (pH = 7.4): -0.65953267
• Log P: 0.43983063
• Molar Refractivity: 100.9202 cm^3
• Polarizability: 39.71005 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.13
• LOG S: -3.21
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 7