2-{5-cyclopropyl-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}-4-(furan-2-yl)pyrimidine

• ChemBase ID: 626212
• Molecular Formular: C26H26N6O3
• Molecular Mass: 470.52304
• Monoisotopic Mass: 470.20663872
• SMILES: c1(c(n(c2nc(c3occc3)ccn2)nc1)C1CC1)C(=O)N1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccco1
• InChI: InChI=1S/C26H26N6O3/c1-34-23-6-3-2-5-21(23)30-12-14-31(15-13-30)25(33)19-17-28-32(24(19)18-8-9-18)26-27-11-10-20(29-26)22-7-4-16-35-22/h2-7,10-11,16-18H,8-9,12-15H2,1H3
• InChIKey: UCHKBAPZVFPLJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.4093187
• LogD (pH = 7.4): 3.409551
• Log P: 3.409554
• Molar Refractivity: 132.4118 cm^3
• Polarizability: 50.234703 Å^3
• Polar Surface Area: 89.52 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: 2.68
• LOG S: -6.25
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 5