N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase ID: 463609
• Molecular Formular: C20H22FN5O
• Molecular Mass: 367.4199832
• Monoisotopic Mass: 367.18083857
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C20H22FN5O/c1-14-17(11-22-19-8-9-23-26(14)19)20(27)24-16-6-4-10-25(13-16)12-15-5-2-3-7-18(15)21/h2-3,5,7-9,11,16H,4,6,10,12-13H2,1H3,(H,24,27)
• InChIKey: SHIWRENZHPOPBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.805512
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.76192
• LogD (pH = 7.4): 2.130638
• Log P: 2.2782345
• Molar Refractivity: 112.9577 cm^3
• Polarizability: 38.09898 Å^3
• Polar Surface Area: 62.53 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: 2.01
• LOG S: -3.6
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 4