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

• ChemBase ID: 562235
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: N1(C(=O)NCC)C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: CCNC(=O)N1CCCC1C(=O)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H21N5O2/c1-2-18-17(24)21-10-4-8-15(21)16(23)20-13-6-3-7-14(12-13)22-11-5-9-19-22/h3,5-7,9,11-12,15H,2,4,8,10H2,1H3,(H,18,24)(H,20,23)
• InChIKey: LNVVHCLHPCAZPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 2.32
• LOG S: -4.87
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 1.2798027
• LogD (pH = 7.4): 1.2798582
• Log P: 1.2798598
• Molar Refractivity: 92.5912 cm^3
• Polarizability: 34.955276 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.137536
• H Acceptors: 3
• H Donor: 2