3-(4-fluorophenyl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 454831
• Molecular Formular: C19H19FN6O
• Molecular Mass: 366.3921632
• Monoisotopic Mass: 366.16043748
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H19FN6O/c20-14-6-4-13(5-7-14)16-11-17(25-24-16)18(27)23-15-3-1-10-26(12-15)19-21-8-2-9-22-19/h2,4-9,11,15H,1,3,10,12H2,(H,23,27)(H,24,25)
• InChIKey: UTNUHAHKZBHBHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(4-fluorophenyl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(4-fluorophenyl)-N-[1-(2-pyrimidinyl)-3-piperidinyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.428324
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.575888
• LogD (pH = 7.4): 2.5741518
• Log P: 2.5781298
• Molar Refractivity: 100.9177 cm^3
• Polarizability: 38.012424 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.57
• LOG S: -6.03
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 4