2-(4-cyclohexyl-3-oxopiperazin-1-yl)-2-[1-(3-methylbutyl)-1H-pyrazol-4-yl]acetic acid

• ChemBase ID: 639948
• Molecular Formular: C20H32N4O3
• Molecular Mass: 376.49308
• Monoisotopic Mass: 376.2474409
• SMILES: c1(C(N2CC(=O)N(CC2)C2CCCCC2)C(=O)O)cn(nc1)CCC(C)C
• Canonical SMILES: CC(CCn1ncc(c1)C(N1CCN(C(=O)C1)C1CCCCC1)C(=O)O)C
• InChI: InChI=1S/C20H32N4O3/c1-15(2)8-9-23-13-16(12-21-23)19(20(26)27)22-10-11-24(18(25)14-22)17-6-4-3-5-7-17/h12-13,15,17,19H,3-11,14H2,1-2H3,(H,26,27)
• InChIKey: HPMNKNSGTKNGRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyclohexyl-3-oxopiperazin-1-yl)-2-[1-(3-methylbutyl)-1H-pyrazol-4-yl]acetic acid
• IUPAC Traditional name: (4-cyclohexyl-3-oxopiperazin-1-yl)[1-(3-methylbutyl)pyrazol-4-yl]acetic acid
• Synonyms: (4-cyclohexyl-3-oxopiperazin-1-yl)[1-(3-methylbutyl)-1H-pyrazol-4-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.993004
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9018087
• LogD (pH = 7.4): -0.732374
• Log P: 1.6995344
• Molar Refractivity: 114.5016 cm^3
• Polarizability: 40.168224 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.11
• LOG S: -6.67
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 7