2-(1-benzyl-1H-pyrazol-4-yl)-2-(4-cyclopentyl-3-oxopiperazin-1-yl)acetic acid

• ChemBase ID: 486015
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c1(C(N2CC(=O)N(CC2)C2CCCC2)C(=O)O)cn(nc1)Cc1ccccc1
• Canonical SMILES: OC(=O)C(c1cnn(c1)Cc1ccccc1)N1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C21H26N4O3/c26-19-15-23(10-11-25(19)18-8-4-5-9-18)20(21(27)28)17-12-22-24(14-17)13-16-6-2-1-3-7-16/h1-3,6-7,12,14,18,20H,4-5,8-11,13,15H2,(H,27,28)
• InChIKey: FROUJMJTZHLKSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzyl-1H-pyrazol-4-yl)-2-(4-cyclopentyl-3-oxopiperazin-1-yl)acetic acid
• IUPAC Traditional name: (1-benzylpyrazol-4-yl)(4-cyclopentyl-3-oxopiperazin-1-yl)acetic acid
• Synonyms: (1-benzyl-1H-pyrazol-4-yl)(4-cyclopentyl-3-oxopiperazin-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9215524
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.46748617
• LogD (pH = 7.4): -1.1254629
• Log P: 1.2864603
• Molar Refractivity: 116.091 cm^3
• Polarizability: 40.54524 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.21
• LOG S: -5.95
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6