3-(1H-imidazol-1-ylmethyl)-1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine

• ChemBase ID: 704344
• Molecular Formular: C21H22N6
• Molecular Mass: 358.43958
• Monoisotopic Mass: 358.19059473
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: c1ccc(cc1)c1cc(N2CCCC(C2)Cn2cncc2)n2c(n1)ccn2
• InChI: InChI=1S/C21H22N6/c1-2-6-18(7-3-1)19-13-21(27-20(24-19)8-9-23-27)26-11-4-5-17(15-26)14-25-12-10-22-16-25/h1-3,6-10,12-13,16-17H,4-5,11,14-15H2
• InChIKey: JFLVIDIETFTCBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-ylmethyl)-1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine
• IUPAC Traditional name: 3-(imidazol-1-ylmethyl)-1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine
• Synonyms: 7-[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]-5-phenylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7680016
• LogD (pH = 7.4): 3.2322507
• Log P: 3.3006291
• Molar Refractivity: 116.3114 cm^3
• Polarizability: 41.14008 Å^3
• Polar Surface Area: 51.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.58
• LOG S: -4.02
• Polar Surface Area: 51.25 Å^2
• Rotatable Bonds: 4