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

• ChemBase ID: 430223
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: C(=O)(N1C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)NC(C)(C)C
• Canonical SMILES: O=C(C1CCCN1C(=O)NC(C)(C)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H25N5O2/c1-19(2,3)22-18(26)23-11-5-9-16(23)17(25)21-14-7-4-8-15(13-14)24-12-6-10-20-24/h4,6-8,10,12-13,16H,5,9,11H2,1-3H3,(H,21,25)(H,22,26)
• InChIKey: DGBTUEORKAJPBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.136283
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9769543
• LogD (pH = 7.4): 1.97701
• Log P: 1.9770114
• Molar Refractivity: 101.6482 cm^3
• Polarizability: 38.634083 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.87
• LOG S: -5.83
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4