N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase ID: 517655
• Molecular Formular: C18H31N5O2
• Molecular Mass: 349.47104
• Monoisotopic Mass: 349.24777526
• SMILES: C1(CC(=O)N(Cc2cc(n[nH]2)C(C)(C)C)C)N(C(C)C)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C)C(C)C
• InChI: InChI=1S/C18H31N5O2/c1-12(2)23-8-7-19-17(25)14(23)10-16(24)22(6)11-13-9-15(21-20-13)18(3,4)5/h9,12,14H,7-8,10-11H2,1-6H3,(H,19,25)(H,20,21)
• InChIKey: KCTSIHHNKDFDDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-2-(1-isopropyl-3-oxopiperazin-2-yl)-N-methylacetamide
• Synonyms: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(1-isopropyl-3-oxopiperazin-2-yl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.825484
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.48407632
• LogD (pH = 7.4): 0.95310235
• Log P: 1.1336709
• Molar Refractivity: 98.6063 cm^3
• Polarizability: 37.901726 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.88
• LOG S: -3.35
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 6