(2S)-N1-(furan-2-ylmethyl)-N2-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-1,2-dicarboxamide

• ChemBase ID: 386058
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: N1(C(=O)NCc2occc2)[C@H](C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)NCc1ccco1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H21N5O3/c26-19(23-15-5-1-6-16(13-15)25-11-4-9-22-25)18-8-2-10-24(18)20(27)21-14-17-7-3-12-28-17/h1,3-7,9,11-13,18H,2,8,10,14H2,(H,21,27)(H,23,26)/t18-/m0/s1
• InChIKey: IQBSZPHEEFFJKL-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N1-(furan-2-ylmethyl)-N2-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: (2S)-N1-(furan-2-ylmethyl)-N2-[3-(pyrazol-1-yl)phenyl]pyrrolidine-1,2-dicarboxamide
• Synonyms: (2S)-N~1~-(2-furylmethyl)-N~2~-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1185665
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7077144
• LogD (pH = 7.4): 1.7077701
• Log P: 1.7077715
• Molar Refractivity: 104.8461 cm^3
• Polarizability: 39.581654 Å^3
• Polar Surface Area: 92.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.18
• LOG S: -2.97
• Polar Surface Area: 92.4 Å^2
• Rotatable Bonds: 5