2-[4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]pyrazine

• ChemBase ID: 852538
• Molecular Formular: C16H22N6O
• Molecular Mass: 314.38548
• Monoisotopic Mass: 314.18550935
• SMILES: c1(C(=O)N2CCN(c3nccnc3)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C16H22N6O/c1-3-6-22-13(2)14(11-19-22)16(23)21-9-7-20(8-10-21)15-12-17-4-5-18-15/h4-5,11-12H,3,6-10H2,1-2H3
• InChIKey: IJYXZAYYCMRLRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.67519087
• LogD (pH = 7.4): 0.67534053
• Log P: 0.67534244
• Molar Refractivity: 100.8038 cm^3
• Polarizability: 32.786938 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.04
• LOG S: -2.84
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4