1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 564424
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: N1(C(=O)Cc2cn(cc2)C)C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)Cc1ccn(c1)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H23N5O2/c1-24-12-8-16(15-24)13-20(27)25-10-3-7-19(25)21(28)23-17-5-2-6-18(14-17)26-11-4-9-22-26/h2,4-6,8-9,11-12,14-15,19H,3,7,10,13H2,1H3,(H,23,28)
• InChIKey: JOQSZPMWFSDOFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-[2-(1-methylpyrrol-3-yl)acetyl]-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-[(1-methyl-1H-pyrrol-3-yl)acetyl]-N-[3-(1H-pyrazol-1-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.151283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1707642
• LogD (pH = 7.4): 2.1708198
• Log P: 2.1708212
• Molar Refractivity: 108.6466 cm^3
• Polarizability: 41.03177 Å^3
• Polar Surface Area: 72.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.44
• LOG S: -5.48
• Polar Surface Area: 72.16 Å^2
• Rotatable Bonds: 5