3-{4-[3-(3,4-dimethyl-1H-pyrazol-5-yl)propyl]piperazin-1-yl}-2,5-dimethylpyrazine

• ChemBase ID: 550746
• Molecular Formular: C18H28N6
• Molecular Mass: 328.45512
• Monoisotopic Mass: 328.23754493
• SMILES: c1(N2CCN(CC2)CCCc2c(c(n[nH]2)C)C)nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)CCCc1[nH]nc(c1C)C)C
• InChI: InChI=1S/C18H28N6/c1-13-12-19-16(4)18(20-13)24-10-8-23(9-11-24)7-5-6-17-14(2)15(3)21-22-17/h12H,5-11H2,1-4H3,(H,21,22)
• InChIKey: SYDUANVPRLMQIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[3-(3,4-dimethyl-1H-pyrazol-5-yl)propyl]piperazin-1-yl}-2,5-dimethylpyrazine
• IUPAC Traditional name: 3-{4-[3-(4,5-dimethyl-2H-pyrazol-3-yl)propyl]piperazin-1-yl}-2,5-dimethylpyrazine
• Synonyms: 3-{4-[3-(3,4-dimethyl-1H-pyrazol-5-yl)propyl]-1-piperazinyl}-2,5-dimethylpyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.458202
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7249925
• LogD (pH = 7.4): 0.9995837
• Log P: 1.5210345
• Molar Refractivity: 99.0396 cm^3
• Polarizability: 36.7418 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.43
• LOG S: -4.34
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 5