4-(furan-2-yl)-2-(4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-5-(propan-2-yl)-1H-pyrazol-1-yl)pyrimidine

• ChemBase ID: 678471
• Molecular Formular: C28H30N6O2
• Molecular Mass: 482.5768
• Monoisotopic Mass: 482.24302423
• SMILES: c1(c(n(c2nc(c3occc3)ccn2)nc1)C(C)C)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(c1cnn(c1C(C)C)c1nccc(n1)c1ccco1)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C28H30N6O2/c1-21(2)26-23(20-30-34(26)28-29-13-12-24(31-28)25-11-7-19-36-25)27(35)33-17-15-32(16-18-33)14-6-10-22-8-4-3-5-9-22/h3-13,19-21H,14-18H2,1-2H3/b10-6+
• InChIKey: YSCCHEZMDJLKAG-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-yl)-2-(4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-5-(propan-2-yl)-1H-pyrazol-1-yl)pyrimidine
• IUPAC Traditional name: 4-(furan-2-yl)-2-(5-isopropyl-4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}pyrazol-1-yl)pyrimidine
• Synonyms: 4-(2-furyl)-2-[5-isopropyl-4-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-1H-pyrazol-1-yl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6092253
• LogD (pH = 7.4): 4.440867
• Log P: 4.47422
• Molar Refractivity: 142.1835 cm^3
• Polarizability: 54.19093 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.78
• LOG S: -5.26
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 6