1-(1-cycloheptyl-1H-1,2,3-triazole-4-carbonyl)-4-phenylazepane

• ChemBase ID: 536631
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c1(nnn(c1)C1CCCCCC1)C(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCCC1)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H30N4O/c27-22(21-17-26(24-23-21)20-12-6-1-2-7-13-20)25-15-8-11-19(14-16-25)18-9-4-3-5-10-18/h3-5,9-10,17,19-20H,1-2,6-8,11-16H2
• InChIKey: QJQQNZOJWOWPBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-cycloheptyl-1H-1,2,3-triazole-4-carbonyl)-4-phenylazepane
• IUPAC Traditional name: 1-(1-cycloheptyl-1,2,3-triazole-4-carbonyl)-4-phenylazepane
• Synonyms: 1-[(1-cycloheptyl-1H-1,2,3-triazol-4-yl)carbonyl]-4-phenylazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6636696
• LogD (pH = 7.4): 4.66367
• Log P: 4.66367
• Molar Refractivity: 118.82 cm^3
• Polarizability: 41.097374 Å^3
• Polar Surface Area: 51.02 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: 4.14
• LOG S: -5.65
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3