1-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-4-[(3,5-difluorophenyl)methyl]piperazine

• ChemBase ID: 832204
• Molecular Formular: C19H22F2N4O
• Molecular Mass: 360.4009864
• Monoisotopic Mass: 360.17616778
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)N1CCN(Cc2cc(cc(c2)F)F)CC1
• Canonical SMILES: Fc1cc(CN2CCN(CC2)C(=O)c2c(C)n[nH]c2C2CC2)cc(c1)F
• InChI: InChI=1S/C19H22F2N4O/c1-12-17(18(23-22-12)14-2-3-14)19(26)25-6-4-24(5-7-25)11-13-8-15(20)10-16(21)9-13/h8-10,14H,2-7,11H2,1H3,(H,22,23)
• InChIKey: UXAIIYWNKQZOIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-4-[(3,5-difluorophenyl)methyl]piperazine
• IUPAC Traditional name: 1-(3-cyclopropyl-5-methyl-2H-pyrazole-4-carbonyl)-4-[(3,5-difluorophenyl)methyl]piperazine
• Synonyms: 1-[(5-cyclopropyl-3-methyl-1H-pyrazol-4-yl)carbonyl]-4-(3,5-difluorobenzyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.848911
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9062512
• LogD (pH = 7.4): 2.1821632
• Log P: 2.1871197
• Molar Refractivity: 96.6473 cm^3
• Polarizability: 35.444572 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.06
• LOG S: -3.59
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4