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

• ChemBase ID: 615376
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: N1(C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)Cc1cc(O)ccc1
• Canonical SMILES: O=C(C1CCCN1Cc1cccc(c1)O)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H22N4O2/c26-19-8-1-5-16(13-19)15-24-11-3-9-20(24)21(27)23-17-6-2-7-18(14-17)25-12-4-10-22-25/h1-2,4-8,10,12-14,20,26H,3,9,11,15H2,(H,23,27)
• InChIKey: RUPANCLLFHYQAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-hydroxyphenyl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-[(3-hydroxyphenyl)methyl]-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(3-hydroxybenzyl)-N-[3-(1H-pyrazol-1-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.420078
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4884145
• LogD (pH = 7.4): 2.994714
• Log P: 3.2269347
• Molar Refractivity: 106.5915 cm^3
• Polarizability: 40.648743 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.33
• LOG S: -4.0
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5