6-(4-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperazin-1-yl)pyridine-3-carbonitrile

• ChemBase ID: 701488
• Molecular Formular: C18H16ClN7O
• Molecular Mass: 381.81894
• Monoisotopic Mass: 381.11048585
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1CCN(c2ncc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)C(=O)c1nn2c(c1Cl)ncc(c2)C
• InChI: InChI=1S/C18H16ClN7O/c1-12-9-22-17-15(19)16(23-26(17)11-12)18(27)25-6-4-24(5-7-25)14-3-2-13(8-20)10-21-14/h2-3,9-11H,4-7H2,1H3
• InChIKey: WTSCWCGFWSTYBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4249628
• LogD (pH = 7.4): 2.425397
• Log P: 2.4254024
• Molar Refractivity: 112.5462 cm^3
• Polarizability: 37.309353 Å^3
• Polar Surface Area: 90.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.25
• LOG S: -3.77
• Polar Surface Area: 90.42 Å^2
• Rotatable Bonds: 2