2-(4-{5-cyclopropyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperazin-1-yl)phenol

• ChemBase ID: 681336
• Molecular Formular: C27H25FN6O2
• Molecular Mass: 484.5248032
• Monoisotopic Mass: 484.20230229
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C1CC1)C(=O)N1CCN(c2c(O)cccc2)CC1
• Canonical SMILES: Oc1ccccc1N1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1F
• InChI: InChI=1S/C27H25FN6O2/c28-21-6-2-1-5-19(21)22-11-12-29-27(31-22)34-25(18-9-10-18)20(17-30-34)26(36)33-15-13-32(14-16-33)23-7-3-4-8-24(23)35/h1-8,11-12,17-18,35H,9-10,13-16H2
• InChIKey: UOCGXWJJMPBBNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{5-cyclopropyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperazin-1-yl)phenol
• IUPAC Traditional name: 2-(4-{5-cyclopropyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]pyrazole-4-carbonyl}piperazin-1-yl)phenol
• Synonyms: 2-[4-({5-cyclopropyl-1-[4-(2-fluorophenyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-1-piperazinyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.1981945
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.345801
• LogD (pH = 7.4): 4.345423
• Log P: 4.346115
• Molar Refractivity: 135.755 cm^3
• Polarizability: 51.102802 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.21
• LOG S: -7.3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 5