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

• ChemBase ID: 599019
• Molecular Formular: C22H26FN5O
• Molecular Mass: 395.4731432
• Monoisotopic Mass: 395.2121387
• SMILES: c1(nn2c(c1)nccc2)C(=O)N(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1nn2c(c1)nccc2)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C22H26FN5O/c1-26(22(29)20-14-21-24-10-5-12-28(21)25-20)15-17-6-4-11-27(16-17)13-9-18-7-2-3-8-19(18)23/h2-3,5,7-8,10,12,14,17H,4,6,9,11,13,15-16H2,1H3
• InChIKey: ASNRZSHPWMSIIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.098697916
• LogD (pH = 7.4): 1.8387325
• Log P: 3.0216153
• Molar Refractivity: 122.0277 cm^3
• Polarizability: 41.78361 Å^3
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.38
• LOG S: -3.64
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 6