1-cyclohexyl-4-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-1,4-diazepane

• ChemBase ID: 785458
• Molecular Formular: C25H31N5O
• Molecular Mass: 417.54654
• Monoisotopic Mass: 417.25286064
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N1CCN(C2CCCCC2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C25H31N5O/c31-25(29-15-7-14-28(16-17-29)22-11-2-1-3-12-22)24-19-30(27-26-24)18-21-10-6-9-20-8-4-5-13-23(20)21/h4-6,8-10,13,19,22H,1-3,7,11-12,14-18H2
• InChIKey: XYNBVQPVPIWJAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-4-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-1,4-diazepane
• IUPAC Traditional name: 1-cyclohexyl-4-[1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carbonyl]-1,4-diazepane
• Synonyms: 1-cyclohexyl-4-{[1-(1-naphthylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0100361
• LogD (pH = 7.4): 2.669519
• Log P: 4.1243725
• Molar Refractivity: 134.8107 cm^3
• Polarizability: 48.302406 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.66
• LOG S: -4.23
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4