8-[5-(azepane-1-carbonyl)-3-cyclopropyl-1H-1,2,4-triazol-1-yl]quinoline

• ChemBase ID: 699711
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(n(nc(n1)C1CC1)c1c2ncccc2ccc1)C(=O)N1CCCCCC1
• Canonical SMILES: O=C(c1nc(nn1c1cccc2c1nccc2)C1CC1)N1CCCCCC1
• InChI: InChI=1S/C21H23N5O/c27-21(25-13-3-1-2-4-14-25)20-23-19(16-10-11-16)24-26(20)17-9-5-7-15-8-6-12-22-18(15)17/h5-9,12,16H,1-4,10-11,13-14H2
• InChIKey: BPEUTXQICZDUJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[5-(azepane-1-carbonyl)-3-cyclopropyl-1H-1,2,4-triazol-1-yl]quinoline
• IUPAC Traditional name: 8-[5-(azepane-1-carbonyl)-3-cyclopropyl-1,2,4-triazol-1-yl]quinoline
• Synonyms: 8-[5-(azepan-1-ylcarbonyl)-3-cyclopropyl-1H-1,2,4-triazol-1-yl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5628004
• LogD (pH = 7.4): 3.564905
• Log P: 3.5649319
• Molar Refractivity: 104.6307 cm^3
• Polarizability: 41.031067 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.75
• LOG S: -4.18
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3