N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 778526
• Molecular Formular: C21H35N5O2
• Molecular Mass: 389.5349
• Monoisotopic Mass: 389.27907539
• SMILES: n1c(cc([nH]1)CNC(=O)CC1N(CC2CCCCC2)CCNC1=O)C(C)(C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC1CCCCC1)NCc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C21H35N5O2/c1-21(2,3)18-11-16(24-25-18)13-23-19(27)12-17-20(28)22-9-10-26(17)14-15-7-5-4-6-8-15/h11,15,17H,4-10,12-14H2,1-3H3,(H,22,28)(H,23,27)(H,24,25)
• InChIKey: XGEWILVJCKBXPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.866893
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 5.220793E-4
• LogD (pH = 7.4): 1.7251238
• Log P: 2.2508953
• Molar Refractivity: 110.2872 cm^3
• Polarizability: 42.69333 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.85
• LOG S: -3.62
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 7