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

• ChemBase ID: 557774
• Molecular Formular: C24H29FN6O
• Molecular Mass: 436.5250632
• Monoisotopic Mass: 436.2386878
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C(C)C)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)C(=O)c1cnn(c1C(C)C)c1nccc(n1)c1ccccc1F)C
• InChI: InChI=1S/C24H29FN6O/c1-16(2)22-19(23(32)30-13-11-29(12-14-30)17(3)4)15-27-31(22)24-26-10-9-21(28-24)18-7-5-6-8-20(18)25/h5-10,15-17H,11-14H2,1-4H3
• InChIKey: GVDDYZXYYPQRKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 4.14
• LOG S: -3.96
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 0

JChem

• Molar Refractivity: 124.2452 cm^3
• Polarizability: 47.53435 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2413328
• LogD (pH = 7.4): 3.761437
• Log P: 3.9956691