2-[4-(4-cyclopentylpiperazine-1-carbonyl)-5-cyclopropyl-1H-pyrazol-1-yl]-4-(furan-2-yl)pyrimidine

• ChemBase ID: 548176
• Molecular Formular: C24H28N6O2
• Molecular Mass: 432.51812
• Monoisotopic Mass: 432.22737417
• SMILES: c1(c(n(c2nc(c3occc3)ccn2)nc1)C1CC1)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccco1)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H28N6O2/c31-23(29-13-11-28(12-14-29)18-4-1-2-5-18)19-16-26-30(22(19)17-7-8-17)24-25-10-9-20(27-24)21-6-3-15-32-21/h3,6,9-10,15-18H,1-2,4-5,7-8,11-14H2
• InChIKey: QOCZWEBYXZMENA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-cyclopentylpiperazine-1-carbonyl)-5-cyclopropyl-1H-pyrazol-1-yl]-4-(furan-2-yl)pyrimidine
• IUPAC Traditional name: 2-[4-(4-cyclopentylpiperazine-1-carbonyl)-5-cyclopropylpyrazol-1-yl]-4-(furan-2-yl)pyrimidine
• Synonyms: 2-{4-[(4-cyclopentyl-1-piperazinyl)carbonyl]-5-cyclopropyl-1H-pyrazol-1-yl}-4-(2-furyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8436105
• LogD (pH = 7.4): 2.5506725
• Log P: 3.0308068
• Molar Refractivity: 121.8633 cm^3
• Polarizability: 46.983498 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: 7
• H Donor: 0
• Log P: 3.31
• LOG S: -4.63
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 5