4-(2-fluorophenyl)-2-{4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-5-(propan-2-yl)-1H-pyrazol-1-yl}pyrimidine

• ChemBase ID: 321856
• Molecular Formular: C24H29FN6O2
• Molecular Mass: 452.5244632
• Monoisotopic Mass: 452.23360242
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C(C)C)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1cnn(c1C(C)C)c1nccc(n1)c1ccccc1F
• InChI: InChI=1S/C24H29FN6O2/c1-17(2)22-19(23(32)30-12-10-29(11-13-30)14-15-33-3)16-27-31(22)24-26-9-8-21(28-24)18-6-4-5-7-20(18)25/h4-9,16-17H,10-15H2,1-3H3
• InChIKey: IYGATOLZRBJFDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-fluorophenyl)-2-{4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-5-(propan-2-yl)-1H-pyrazol-1-yl}pyrimidine
• IUPAC Traditional name: 4-(2-fluorophenyl)-2-{5-isopropyl-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]pyrazol-1-yl}pyrimidine
• Synonyms: 4-(2-fluorophenyl)-2-(5-isopropyl-4-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-1H-pyrazol-1-yl)pyrimidine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.1071415
• Log P: 3.1753106
• Molar Refractivity: 126.1213 cm^3
• Polarizability: 48.235413 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.0156353

供应商提供(Chembridge)

• Log P: 3.34
• LOG S: -3.04
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 5
• H Acceptors: 7
• H Donor: 0