1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(1H-pyrazol-1-ylmethyl)piperidine

• ChemBase ID: 577052
• Molecular Formular: C21H22N6
• Molecular Mass: 358.43958
• Monoisotopic Mass: 358.19059473
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1CCC(Cn2nccc2)CC1
• Canonical SMILES: c1ccc(cc1)c1cc(N2CCC(CC2)Cn2cccn2)n2c(n1)ccn2
• InChI: InChI=1S/C21H22N6/c1-2-5-18(6-3-1)19-15-21(27-20(24-19)7-11-23-27)25-13-8-17(9-14-25)16-26-12-4-10-22-26/h1-7,10-12,15,17H,8-9,13-14,16H2
• InChIKey: GEQOSTAIIZWDLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(1H-pyrazol-1-ylmethyl)piperidine
• IUPAC Traditional name: 1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(pyrazol-1-ylmethyl)piperidine
• Synonyms: 5-phenyl-7-[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5815525
• LogD (pH = 7.4): 3.5817242
• Log P: 3.5817266
• Molar Refractivity: 127.4621 cm^3
• Polarizability: 41.13405 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: 2.98
• LOG S: -4.36
• Polar Surface Area: 51.25 Å^2
• Rotatable Bonds: 4