N-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 379781
• Molecular Formular: C21H24FN5O
• Molecular Mass: 381.4465632
• Monoisotopic Mass: 381.19648863
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NC1CCN(Cc2c(F)cccc2)CC1)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)NC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H24FN5O/c1-14-11-20-24-19(12-15(2)27(20)25-14)21(28)23-17-7-9-26(10-8-17)13-16-5-3-4-6-18(16)22/h3-6,11-12,17H,7-10,13H2,1-2H3,(H,23,28)
• InChIKey: MJRBJPLGAWQSKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: N-[1-(2-fluorobenzyl)piperidin-4-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.275905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2628527
• LogD (pH = 7.4): 1.9331735
• Log P: 2.338052
• Molar Refractivity: 117.398 cm^3
• Polarizability: 39.861107 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: 1.89
• LOG S: -3.6
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 4