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

• ChemBase ID: 401318
• Molecular Formular: C26H28N6O2
• Molecular Mass: 456.53952
• Monoisotopic Mass: 456.22737417
• SMILES: c1(c(n(c2nc(c3occc3)ccn2)nc1)C(C)C)C(=O)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1cnn(c1C(C)C)c1nccc(n1)c1ccco1)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C26H28N6O2/c1-19(2)24-21(17-28-32(24)26-27-11-10-22(29-26)23-9-6-16-34-23)25(33)31-14-12-30(13-15-31)18-20-7-4-3-5-8-20/h3-11,16-17,19H,12-15,18H2,1-2H3
• InChIKey: DLGPHNUILUFQKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.542149
• LogD (pH = 7.4): 3.7662418
• Log P: 3.864304
• Molar Refractivity: 131.8649 cm^3
• Polarizability: 50.667377 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.25
• LOG S: -4.23
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 5