N1-[4-(1H-imidazol-1-yl)phenyl]-N2-methylpyrrolidine-1,2-dicarboxamide

• ChemBase ID: 550488
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: C(=O)(N1C(C(=O)NC)CCC1)Nc1ccc(n2cncc2)cc1
• Canonical SMILES: CNC(=O)C1CCCN1C(=O)Nc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C16H19N5O2/c1-17-15(22)14-3-2-9-21(14)16(23)19-12-4-6-13(7-5-12)20-10-8-18-11-20/h4-8,10-11,14H,2-3,9H2,1H3,(H,17,22)(H,19,23)
• InChIKey: HYWJZWQPNOMWQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-[4-(1H-imidazol-1-yl)phenyl]-N2-methylpyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: N1-[4-(imidazol-1-yl)phenyl]-N2-methylpyrrolidine-1,2-dicarboxamide
• Synonyms: N~1~-[4-(1H-imidazol-1-yl)phenyl]-N~2~-methylpyrrolidine-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.623641
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1250615
• LogD (pH = 7.4): 0.5678495
• Log P: 0.60039777
• Molar Refractivity: 97.4293 cm^3
• Polarizability: 33.12298 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.59
• LOG S: -2.29
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 3