6-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-3-phenylpyrazolo[1,5-a]pyrimidine

• ChemBase ID: 317625
• Molecular Formular: C20H23N5
• Molecular Mass: 333.43012
• Monoisotopic Mass: 333.19534576
• SMILES: c12c(cnn1cc(cn2)CN1CC2N(CC1)CCC2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1cnn2c1ncc(c2)CN1CCN2C(C1)CCC2
• InChI: InChI=1S/C20H23N5/c1-2-5-17(6-3-1)19-12-22-25-14-16(11-21-20(19)25)13-23-9-10-24-8-4-7-18(24)15-23/h1-3,5-6,11-12,14,18H,4,7-10,13,15H2
• InChIKey: WLQGVHMQBTXGLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-3-phenylpyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 6-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}-3-phenylpyrazolo[1,5-a]pyrimidine
• Synonyms: 6-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylmethyl)-3-phenylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.82752186
• LogD (pH = 7.4): 0.47105584
• Log P: 2.5542789
• Molar Refractivity: 110.7138 cm^3
• Polarizability: 39.715702 Å^3
• Polar Surface Area: 36.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.63
• LOG S: -1.16
• Polar Surface Area: 36.67 Å^2
• Rotatable Bonds: 3