1-{[3-phenyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}azepan-2-one

• ChemBase ID: 342217
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: n1(c(nc(n1)c1ccccc1)CN1C(=O)CCCCC1)c1ncccc1
• Canonical SMILES: O=C1CCCCCN1Cc1nc(nn1c1ccccn1)c1ccccc1
• InChI: InChI=1S/C20H21N5O/c26-19-12-5-2-8-14-24(19)15-18-22-20(16-9-3-1-4-10-16)23-25(18)17-11-6-7-13-21-17/h1,3-4,6-7,9-11,13H,2,5,8,12,14-15H2
• InChIKey: IMVYITQAYKKFJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-phenyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}azepan-2-one
• IUPAC Traditional name: 1-{[5-phenyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}azepan-2-one
• Synonyms: 1-[(3-phenyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]azepan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5056236
• LogD (pH = 7.4): 3.5056517
• Log P: 3.505652
• Molar Refractivity: 111.3997 cm^3
• Polarizability: 38.599434 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.42
• LOG S: -3.8
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4