1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase ID: 455618
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: C(=O)(Cn1ncnc1)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: O=C(N1CCCN(CC1)CCCc1ccccc1)Cn1ncnc1
• InChI: InChI=1S/C18H25N5O/c24-18(14-23-16-19-15-20-23)22-11-5-10-21(12-13-22)9-4-8-17-6-2-1-3-7-17/h1-3,6-7,15-16H,4-5,8-14H2
• InChIKey: JRCBCMWBSYMOAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
• Synonyms: 1-(3-phenylpropyl)-4-(1H-1,2,4-triazol-1-ylacetyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6846519
• LogD (pH = 7.4): 0.06534598
• Log P: 1.1977614
• Molar Refractivity: 106.7198 cm^3
• Polarizability: 36.192787 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.58
• LOG S: -2.94
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6