6-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-N,N-dimethylpyrazine-2-carboxamide

• ChemBase ID: 420578
• Molecular Formular: C21H23FN6O
• Molecular Mass: 394.4453232
• Monoisotopic Mass: 394.19173761
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(c2nc(C(=O)N(C)C)cnc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)c1cncc(n1)C(=O)N(C)C
• InChI: InChI=1S/C21H23FN6O/c1-27(2)21(29)18-11-23-12-19(25-18)28-9-3-4-15(13-28)20-17(10-24-26-20)14-5-7-16(22)8-6-14/h5-8,10-12,15H,3-4,9,13H2,1-2H3,(H,24,26)
• InChIKey: JFBSVMGINGVUPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-N,N-dimethylpyrazine-2-carboxamide
• IUPAC Traditional name: 6-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-N,N-dimethylpyrazine-2-carboxamide
• Synonyms: 6-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-N,N-dimethylpyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.443362
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1729972
• LogD (pH = 7.4): 2.1731477
• Log P: 2.1731498
• Molar Refractivity: 110.6674 cm^3
• Polarizability: 41.605854 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.21
• LOG S: -3.96
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4