3-cyclohexyl-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 696485
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCc1c(CN2C(=O)CCC2)cccc1
• Canonical SMILES: O=C1CCCN1Cc1ccccc1CNC(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C22H28N4O2/c27-20-11-6-12-26(20)15-18-10-5-4-9-17(18)13-23-22(28)19-14-24-25-21(19)16-7-2-1-3-8-16/h4-5,9-10,14,16H,1-3,6-8,11-13,15H2,(H,23,28)(H,24,25)
• InChIKey: WFCDOMCMMMRLDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-cyclohexyl-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)-1H-pyrazole-4-carboxamide
• Synonyms: 3-cyclohexyl-N-{2-[(2-oxo-1-pyrrolidinyl)methyl]benzyl}-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.313437
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7162678
• LogD (pH = 7.4): 2.7158585
• Log P: 2.7163858
• Molar Refractivity: 109.836 cm^3
• Polarizability: 41.334164 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.19
• LOG S: -4.7
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6