2-[4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase ID: 668755
• Molecular Formular: C23H21N7
• Molecular Mass: 395.45974
• Monoisotopic Mass: 395.18584371
• SMILES: c12c(cnn1cc(cn2)CN1CCN(c2c(C#N)cccn2)CC1)c1ccccc1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C23H21N7/c24-13-20-7-4-8-25-22(20)29-11-9-28(10-12-29)16-18-14-26-23-21(15-27-30(23)17-18)19-5-2-1-3-6-19/h1-8,14-15,17H,9-12,16H2
• InChIKey: JKTBDDTZNWRSBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-[4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperazin-1-yl]pyridine-3-carbonitrile
• Synonyms: 2-{4-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]piperazin-1-yl}nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.0647194
• LogD (pH = 7.4): 3.1463647
• Log P: 3.2127159
• Molar Refractivity: 127.8793 cm^3
• Polarizability: 45.03033 Å^3
• Polar Surface Area: 73.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.45
• LOG S: -2.58
• Polar Surface Area: 73.35 Å^2
• Rotatable Bonds: 4