N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase ID: 569901
• Molecular Formular: C20H22FN5O
• Molecular Mass: 367.4199832
• Monoisotopic Mass: 367.18083857
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCC(N1CCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCC1)CNC(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C20H22FN5O/c1-14-17(12-22-19-8-9-24-26(14)19)20(27)23-13-18(25-10-2-3-11-25)15-4-6-16(21)7-5-15/h4-9,12,18H,2-3,10-11,13H2,1H3,(H,23,27)
• InChIKey: PLQLIVFIZCQETH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• Synonyms: N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.689786
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23560509
• LogD (pH = 7.4): 1.8936003
• Log P: 2.2782345
• Molar Refractivity: 112.9577 cm^3
• Polarizability: 38.098495 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: 1.53
• LOG S: -3.19
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 5