4-(furan-2-yl)-2-[4-(4-phenylpiperazine-1-carbonyl)-5-(propan-2-yl)-1H-pyrazol-1-yl]pyrimidine

• ChemBase ID: 750365
• Molecular Formular: C25H26N6O2
• Molecular Mass: 442.51294
• Monoisotopic Mass: 442.2117241
• SMILES: c1(c(n(c2nc(c3occc3)ccn2)nc1)C(C)C)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(c1cnn(c1C(C)C)c1nccc(n1)c1ccco1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C25H26N6O2/c1-18(2)23-20(24(32)30-14-12-29(13-15-30)19-7-4-3-5-8-19)17-27-31(23)25-26-11-10-21(28-25)22-9-6-16-33-22/h3-11,16-18H,12-15H2,1-2H3
• InChIKey: IRABBCRBVZBBEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.0273128
• LogD (pH = 7.4): 4.0309052
• Log P: 4.030951
• Molar Refractivity: 127.7508 cm^3
• Polarizability: 48.440075 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.14
• LOG S: -5.64
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 4