{1-[(4-fluorophenyl)methyl]cyclobutyl}methyl N-[(2S)-1-oxo-1-[(1H-pyrazol-5-yl)carbamoyl]hexan-2-yl]carbamate

• ChemBase ID: 1628
• Molecular Formular: C23H29FN4O4
• Molecular Mass: 444.4991632
• Monoisotopic Mass: 444.21728365
• SMILES: CCCC[C@H](NC(=O)OCC1(Cc2ccc(F)cc2)CCC1)C(=O)C(=O)Nc1ccn[nH]1
• Canonical SMILES: CCCC[C@@H](C(=O)C(=O)Nc1ccn[nH]1)NC(=O)OCC1(CCC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H29FN4O4/c1-2-3-5-18(20(29)21(30)27-19-10-13-25-28-19)26-22(31)32-15-23(11-4-12-23)14-16-6-8-17(24)9-7-16/h6-10,13,18H,2-5,11-12,14-15H2,1H3,(H,26,31)(H2,25,27,28,30)/t18-/m0/s1
• InChIKey: QTPYRNAKLBXKNP-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(4-fluorophenyl)methyl]cyclobutyl}methyl N-[(2S)-1-oxo-1-[(1H-pyrazol-5-yl)carbamoyl]hexan-2-yl]carbamate
• IUPAC Traditional name: {1-[(4-fluorophenyl)methyl]cyclobutyl}methyl N-[(2S)-1-oxo-1-[(2H-pyrazol-3-yl)carbamoyl]hexan-2-yl]carbamate
• Synonyms: [1-(4-Fluorobenzyl)Cyclobutyl]Methyl (1s)-1-[Oxo(1h-Pyrazol-5-Ylamino)Acetyl]Pentylcarbamate

Database IDs

• PubChem SID: 46504927; 160965085
• PubChem CID: 5288259

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.904179
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.7122035
• LogD (pH = 7.4): 4.71229
• Log P: 4.712304
• Molar Refractivity: 117.7082 cm^3
• Polarizability: 44.693504 Å^3
• Polar Surface Area: 113.18 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.92
• LOG S: -5.0
• Solubility (Water): 4.46e-03 g/l

DETAILS

DrugBank - DB01858

Drug information: experimental