4-[3-(oxan-4-yl)-5-(pyrrolidin-3-yl)-1H-1,2,4-triazol-1-yl]benzonitrile

• ChemBase ID: 704651
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: n1c(n(nc1C1CCOCC1)c1ccc(C#N)cc1)C1CNCC1
• Canonical SMILES: N#Cc1ccc(cc1)n1nc(nc1C1CNCC1)C1CCOCC1
• InChI: InChI=1S/C18H21N5O/c19-11-13-1-3-16(4-2-13)23-18(15-5-8-20-12-15)21-17(22-23)14-6-9-24-10-7-14/h1-4,14-15,20H,5-10,12H2
• InChIKey: WNNNDOFKJNSYJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(oxan-4-yl)-5-(pyrrolidin-3-yl)-1H-1,2,4-triazol-1-yl]benzonitrile
• IUPAC Traditional name: 4-[3-(oxan-4-yl)-5-(pyrrolidin-3-yl)-1,2,4-triazol-1-yl]benzonitrile
• Synonyms: 4-[5-pyrrolidin-3-yl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-1-yl]benzonitrile

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4142672
• LogD (pH = 7.4): -0.96038973
• Log P: 1.9445305
• Molar Refractivity: 92.8078 cm^3
• Polarizability: 35.52646 Å^3
• Polar Surface Area: 75.76 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: 1.24
• LOG S: -1.87
• Polar Surface Area: 75.76 Å^2