N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 657015
• Molecular Formular: C21H24FN5O
• Molecular Mass: 381.4465632
• Monoisotopic Mass: 381.19648863
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCC(N1CCCC1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCC1)CNC(=O)c1cc(C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C21H24FN5O/c1-14-11-20-24-18(12-15(2)27(20)25-14)21(28)23-13-19(26-9-3-4-10-26)16-5-7-17(22)8-6-16/h5-8,11-12,19H,3-4,9-10,13H2,1-2H3,(H,23,28)
• InChIKey: MGZHKTVTWSSTOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.153309
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7961214
• LogD (pH = 7.4): 2.4368682
• Log P: 2.795455
• Molar Refractivity: 117.1772 cm^3
• Polarizability: 39.86061 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.98
• LOG S: -3.67
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 5