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

• ChemBase ID: 453539
• Molecular Formular: C21H22FN5O
• Molecular Mass: 379.4306832
• Monoisotopic Mass: 379.18083857
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1F)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C21H22FN5O/c22-18-9-2-1-8-17(18)19-12-20(26-25-19)21(28)24-16-7-5-11-27(14-16)13-15-6-3-4-10-23-15/h1-4,6,8-10,12,16H,5,7,11,13-14H2,(H,24,28)(H,25,26)
• InChIKey: VUVYVCSPMHKAHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(2-fluorophenyl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(2-fluorophenyl)-N-[1-(2-pyridinylmethyl)-3-piperidinyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.073376
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4551543
• LogD (pH = 7.4): 2.4564288
• Log P: 2.5200067
• Molar Refractivity: 105.7424 cm^3
• Polarizability: 41.12075 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.65
• LOG S: -4.62
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5