N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide

• ChemBase ID: 631362
• Molecular Formular: C15H22N6O3
• Molecular Mass: 334.37358
• Monoisotopic Mass: 334.17533859
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1n(cnn1)C1CCCCC1
• Canonical SMILES: O=C(NCc1nncn1C1CCCCC1)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C15H22N6O3/c22-13(7-6-11-14(23)19-15(24)18-11)16-8-12-20-17-9-21(12)10-4-2-1-3-5-10/h9-11H,1-8H2,(H,16,22)(H2,18,19,23,24)
• InChIKey: CZHBGTJKPMOKRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• IUPAC Traditional name: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• Synonyms: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-3-(2,5-dioxo-4-imidazolidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.63211
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0763526
• LogD (pH = 7.4): -1.0787188
• Log P: -1.076209
• Molar Refractivity: 86.0708 cm^3
• Polarizability: 32.425266 Å^3
• Polar Surface Area: 118.01 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 3
• Log P: -1.03
• LOG S: -2.07
• Polar Surface Area: 118.01 Å^2