N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-1-phenylcyclohexane-1-carboxamide

• ChemBase ID: 576353
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)C1(c2ccccc2)CCCCC1
• Canonical SMILES: O=C(C1(CCCCC1)c1ccccc1)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H20N4O2/c21-14(17-11-13-18-15(22)20-19-13)16(9-5-2-6-10-16)12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,17,21)(H2,18,19,20,22)
• InChIKey: ZZSSEEDAHAUJDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-1-phenylcyclohexane-1-carboxamide
• IUPAC Traditional name: N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1-phenylcyclohexane-1-carboxamide
• Synonyms: N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-1-phenylcyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.413782
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.1376894
• LogD (pH = 7.4): 2.101173
• Log P: 2.1381788
• Molar Refractivity: 81.7673 cm^3
• Polarizability: 31.57953 Å^3
• Polar Surface Area: 82.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.06
• LOG S: -2.3
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 4