2-{4-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]piperazin-1-yl}pyrazine

• ChemBase ID: 841163
• Molecular Formular: C20H22N6O3
• Molecular Mass: 394.42708
• Monoisotopic Mass: 394.17533859
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)N1CCN(c2nccnc2)CC1
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C20H22N6O3/c1-28-16-3-2-4-17(12-16)29-14-15-11-18(24-23-15)20(27)26-9-7-25(8-10-26)19-13-21-5-6-22-19/h2-6,11-13H,7-10,14H2,1H3,(H,23,24)
• InChIKey: AJOPAHQJXQXSDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]piperazin-1-yl}pyrazine
• IUPAC Traditional name: 2-{4-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]piperazin-1-yl}pyrazine
• Synonyms: 2-[4-({5-[(3-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-1-piperazinyl]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.081397
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.1876367
• LogD (pH = 7.4): 1.1868739
• Log P: 1.1877568
• Molar Refractivity: 108.21 cm^3
• Polarizability: 40.228683 Å^3
• Polar Surface Area: 96.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.75
• LOG S: -4.15
• Polar Surface Area: 96.47 Å^2
• Rotatable Bonds: 5