2-(3-{1-[3-(morpholin-4-yl)propyl]-1H-pyrazol-3-yl}phenyl)pyridine-3-carbonitrile

• ChemBase ID: 781199
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: n1c(ccn1CCCN1CCOCC1)c1cc(c2c(C#N)cccn2)ccc1
• Canonical SMILES: N#Cc1cccnc1c1cccc(c1)c1ccn(n1)CCCN1CCOCC1
• InChI: InChI=1S/C22H23N5O/c23-17-20-6-2-8-24-22(20)19-5-1-4-18(16-19)21-7-11-27(25-21)10-3-9-26-12-14-28-15-13-26/h1-2,4-8,11,16H,3,9-10,12-15H2
• InChIKey: QKRLIQCEGHZVPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{1-[3-(morpholin-4-yl)propyl]-1H-pyrazol-3-yl}phenyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(3-{1-[3-(morpholin-4-yl)propyl]pyrazol-3-yl}phenyl)pyridine-3-carbonitrile
• Synonyms: 2-(3-{1-[3-(4-morpholinyl)propyl]-1H-pyrazol-3-yl}phenyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9317264
• LogD (pH = 7.4): 2.5864284
• Log P: 2.9657848
• Molar Refractivity: 120.0135 cm^3
• Polarizability: 44.336136 Å^3
• Polar Surface Area: 66.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.98
• LOG S: -3.72
• Polar Surface Area: 66.97 Å^2
• Rotatable Bonds: 6