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

• ChemBase ID: 434720
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccc(o1)C)C
• InChI: InChI=1S/C19H22N6O2/c1-12-11-20-14(3)18(21-12)24-6-8-25(9-7-24)19(26)16-10-15(22-23-16)17-5-4-13(2)27-17/h4-5,10-11H,6-9H2,1-3H3,(H,22,23)
• InChIKey: ZOVVZDGKOJERQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.664608
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.947544
• LogD (pH = 7.4): 0.9259749
• Log P: 0.94839984
• Molar Refractivity: 102.5308 cm^3
• Polarizability: 38.68847 Å^3
• Polar Surface Area: 91.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.64
• LOG S: -2.42
• Polar Surface Area: 91.15 Å^2
• Rotatable Bonds: 3