1-{5-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-4-methylpiperazine

• ChemBase ID: 675005
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(nn2c(c1)CN(C/C(=C/c1occc1)/C)CC2)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nn2c(c1)CN(CC2)C/C(=C/c1ccco1)/C
• InChI: InChI=1S/C20H27N5O2/c1-16(12-18-4-3-11-27-18)14-23-7-10-25-17(15-23)13-19(21-25)20(26)24-8-5-22(2)6-9-24/h3-4,11-13H,5-10,14-15H2,1-2H3/b16-12+
• InChIKey: UKTCXMYUFHEFLC-FOWTUZBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-4-methylpiperazine
• IUPAC Traditional name: 1-{5-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-4-methylpiperazine
• Synonyms: 5-[(2E)-3-(2-furyl)-2-methylprop-2-en-1-yl]-2-[(4-methylpiperazin-1-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.17126732
• LogD (pH = 7.4): 1.1845022
• Log P: 1.2599379
• Molar Refractivity: 117.5666 cm^3
• Polarizability: 39.88853 Å^3
• Polar Surface Area: 57.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.93
• LOG S: -3.54
• Polar Surface Area: 57.75 Å^2
• Rotatable Bonds: 4