1-(2-methylpropanoyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 855111
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: N1(C(=O)C(C)C)C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)C(C)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H22N4O2/c1-13(2)18(24)21-10-4-8-16(21)17(23)20-14-6-3-7-15(12-14)22-11-5-9-19-22/h3,5-7,9,11-13,16H,4,8,10H2,1-2H3,(H,20,23)
• InChIKey: CLCJHRNUTNLWTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropanoyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(2-methylpropanoyl)-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-isobutyryl-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): 2.2763863
• LogD (pH = 7.4): 2.276442
• Log P: 2.2764435
• Molar Refractivity: 93.4706 cm^3
• Polarizability: 35.654358 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.16
• LOG S: -3.99
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3