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

• ChemBase ID: 594124
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: n1c(ccn1CCN1CCOCC1)c1cc(c2c(C#N)cccn2)ccc1
• Canonical SMILES: N#Cc1cccnc1c1cccc(c1)c1ccn(n1)CCN1CCOCC1
• InChI: InChI=1S/C21H21N5O/c22-16-19-5-2-7-23-21(19)18-4-1-3-17(15-18)20-6-8-26(24-20)10-9-25-11-13-27-14-12-25/h1-8,15H,9-14H2
• InChIKey: QTBCSXJTJMPZOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3732482
• LogD (pH = 7.4): 2.7532933
• Log P: 2.9058251
• Molar Refractivity: 115.1481 cm^3
• Polarizability: 42.489487 Å^3
• Polar Surface Area: 66.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.64
• LOG S: -3.33
• Polar Surface Area: 66.97 Å^2
• Rotatable Bonds: 5