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

• ChemBase ID: 401582
• Molecular Formular: C19H19FN6O
• Molecular Mass: 366.3921632
• Monoisotopic Mass: 366.16043748
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NC1CCN(c2nccnc2)CC1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NC1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C19H19FN6O/c20-14-3-1-2-13(10-14)18-16(11-23-25-18)19(27)24-15-4-8-26(9-5-15)17-12-21-6-7-22-17/h1-3,6-7,10-12,15H,4-5,8-9H2,(H,23,25)(H,24,27)
• InChIKey: QLGKGYJBXXNLCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.674892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6043978
• LogD (pH = 7.4): 1.6022781
• Log P: 1.6045628
• Molar Refractivity: 100.6504 cm^3
• Polarizability: 38.012123 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: 1.55
• LOG S: -3.19
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 4