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

• ChemBase ID: 327597
• Molecular Formular: C22H26FN5O
• Molecular Mass: 395.4731432
• Monoisotopic Mass: 395.2121387
• SMILES: c1(nn2c(c1)nc(cc2C)C)C(=O)N(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C22H26FN5O/c1-15-11-16(2)28-21(24-15)12-20(25-28)22(29)26(3)18-8-6-10-27(14-18)13-17-7-4-5-9-19(17)23/h4-5,7,9,11-12,18H,6,8,10,13-14H2,1-3H3
• InChIKey: OYIFOVOKWLWPEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3848165
• LogD (pH = 7.4): 2.832504
• Log P: 3.019131
• Molar Refractivity: 122.0739 cm^3
• Polarizability: 41.70134 Å^3
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.73
• LOG S: -4.28
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 4