3-(4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-1,2-dihydropyrazin-2-one

• ChemBase ID: 672881
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CCN(c2c(=O)[nH]ccn2)CC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C19H22N6O2/c1-27-16-4-2-14(3-5-16)17-15(12-22-23-17)13-24-8-10-25(11-9-24)18-19(26)21-7-6-20-18/h2-7,12H,8-11,13H2,1H3,(H,21,26)(H,22,23)
• InChIKey: QVXBZBSSTVPAPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-1,2-dihydropyrazin-2-one
• IUPAC Traditional name: 3-(4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-1H-pyrazin-2-one
• Synonyms: 3-(4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrazin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.463019
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9839028
• LogD (pH = 7.4): 0.6953847
• Log P: 1.1170499
• Molar Refractivity: 103.111 cm^3
• Polarizability: 40.06689 Å^3
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.03
• LOG S: -3.21
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 5