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

• ChemBase ID: 675852
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: n1(nc(nc1CCC(=O)N1CCCCCC1)c1ccccc1)c1ncccc1
• Canonical SMILES: O=C(N1CCCCCC1)CCc1nc(nn1c1ccccn1)c1ccccc1
• InChI: InChI=1S/C22H25N5O/c28-21(26-16-8-1-2-9-17-26)14-13-20-24-22(18-10-4-3-5-11-18)25-27(20)19-12-6-7-15-23-19/h3-7,10-12,15H,1-2,8-9,13-14,16-17H2
• InChIKey: KOZIWPFZLMJUQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9706993
• LogD (pH = 7.4): 3.9707315
• Log P: 3.970732
• Molar Refractivity: 120.8541 cm^3
• Polarizability: 42.28709 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.67
• LOG S: -4.22
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5