N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-4-[(3-methoxyphenyl)methyl]-3-oxopiperazine-1-carboxamide

• ChemBase ID: 775956
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: c1(NC(=O)N2CC(=O)N(Cc3cc(OC)ccc3)CC2)n(ncc1)C(CC)C
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)Nc1ccnn1C(CC)C
• InChI: InChI=1S/C20H27N5O3/c1-4-15(2)25-18(8-9-21-25)22-20(27)24-11-10-23(19(26)14-24)13-16-6-5-7-17(12-16)28-3/h5-9,12,15H,4,10-11,13-14H2,1-3H3,(H,22,27)
• InChIKey: RGPFQVWIFIWMTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-4-[(3-methoxyphenyl)methyl]-3-oxopiperazine-1-carboxamide
• IUPAC Traditional name: 4-[(3-methoxyphenyl)methyl]-3-oxo-N-[2-(sec-butyl)pyrazol-3-yl]piperazine-1-carboxamide
• Synonyms: N-(1-sec-butyl-1H-pyrazol-5-yl)-4-(3-methoxybenzyl)-3-oxopiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.177784
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6514267
• LogD (pH = 7.4): 1.6514875
• Log P: 1.6514889
• Molar Refractivity: 118.0462 cm^3
• Polarizability: 40.421093 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.55
• LOG S: -3.33
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6