2-benzyl-N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-3-oxopiperazine-1-carboxamide

• ChemBase ID: 760591
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(n(nc(c1)C)C1CCCC1)NC(=O)N1C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCNC(=O)C1Cc1ccccc1)Nc1cc(nn1C1CCCC1)C
• InChI: InChI=1S/C21H27N5O2/c1-15-13-19(26(24-15)17-9-5-6-10-17)23-21(28)25-12-11-22-20(27)18(25)14-16-7-3-2-4-8-16/h2-4,7-8,13,17-18H,5-6,9-12,14H2,1H3,(H,22,27)(H,23,28)
• InChIKey: DRAXXVRTZMJSNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-3-oxopiperazine-1-carboxamide
• IUPAC Traditional name: 2-benzyl-N-(2-cyclopentyl-5-methylpyrazol-3-yl)-3-oxopiperazine-1-carboxamide
• Synonyms: 2-benzyl-N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-3-oxopiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.075674
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2757678
• LogD (pH = 7.4): 2.276261
• Log P: 2.2762682
• Molar Refractivity: 118.4999 cm^3
• Polarizability: 40.764175 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.55
• LOG S: -3.31
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4