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

• ChemBase ID: 331206
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)N1CCN(C2CCCC2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)C/C=C/c1ccccc1)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H29N5O/c28-22(26-14-7-13-25(16-17-26)20-11-4-5-12-20)21-18-27(24-23-21)15-6-10-19-8-2-1-3-9-19/h1-3,6,8-10,18,20H,4-5,7,11-17H2/b10-6+
• InChIKey: DNFKNUDCNOLMMZ-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-4-{1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carbonyl}-1,4-diazepane
• IUPAC Traditional name: 1-cyclopentyl-4-{1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazole-4-carbonyl}-1,4-diazepane
• Synonyms: 1-cyclopentyl-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): 0.3272378
• LogD (pH = 7.4): 2.0523088
• Log P: 3.3002427
• Molar Refractivity: 124.0781 cm^3
• Polarizability: 42.537956 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: 2.53
• LOG S: -4.0
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5