methyl 2-(1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-oxopiperazin-2-yl)acetate

• ChemBase ID: 836285
• Molecular Formular: C24H32N4O3
• Molecular Mass: 424.53588
• Monoisotopic Mass: 424.2474409
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN1C(C(=O)NCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C24H32N4O3/c1-27-15-20(16-28-13-12-25-24(30)21(28)14-22(29)31-2)23(26-27)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h8-11,15,17,21H,3-7,12-14,16H2,1-2H3,(H,25,30)
• InChIKey: IPSCPIRTSVKSFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-oxopiperazin-2-yl)acetate
• IUPAC Traditional name: methyl 2-(1-{[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}-3-oxopiperazin-2-yl)acetate
• Synonyms: methyl (1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-oxo-2-piperazinyl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.051382
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6337695
• LogD (pH = 7.4): 3.267877
• Log P: 3.2866058
• Molar Refractivity: 130.5928 cm^3
• Polarizability: 47.584644 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.4
• LOG S: -4.2
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6