1-cyclohexyl-4-{1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carbonyl}-1,4-diazepane

• ChemBase ID: 343113
• Molecular Formular: C23H31N5O
• Molecular Mass: 393.52514
• Monoisotopic Mass: 393.25286064
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)N1CCN(C2CCCCC2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)C/C=C/c1ccccc1)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C23H31N5O/c29-23(27-15-8-14-26(17-18-27)21-12-5-2-6-13-21)22-19-28(25-24-22)16-7-11-20-9-3-1-4-10-20/h1,3-4,7,9-11,19,21H,2,5-6,8,12-18H2/b11-7+
• InChIKey: VUKWBYZWUBFIBT-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-4-{1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carbonyl}-1,4-diazepane
• IUPAC Traditional name: 1-cyclohexyl-4-{1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazole-4-carbonyl}-1,4-diazepane
• Synonyms: 1-cyclohexyl-4-({1-[(2E)-3-phenyl-2-propen-1-yl]-1H-1,2,3-triazol-4-yl}carbonyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.63034505
• LogD (pH = 7.4): 2.289747
• Log P: 3.7448115
• Molar Refractivity: 128.6791 cm^3
• Polarizability: 44.380615 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.09
• LOG S: -4.4
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5