N-cyclohexyl-3-{[4-(4H-1,2,4-triazol-4-yl)phenyl]formamido}propanamide

• ChemBase ID: 736784
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: n1(cnnc1)c1ccc(C(=O)NCCC(=O)NC2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)NCCC(=O)NC1CCCCC1
• InChI: InChI=1S/C18H23N5O2/c24-17(22-15-4-2-1-3-5-15)10-11-19-18(25)14-6-8-16(9-7-14)23-12-20-21-13-23/h6-9,12-13,15H,1-5,10-11H2,(H,19,25)(H,22,24)
• InChIKey: GDAKSLDPVRXRKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-{[4-(4H-1,2,4-triazol-4-yl)phenyl]formamido}propanamide
• IUPAC Traditional name: N-cyclohexyl-3-{[4-(1,2,4-triazol-4-yl)phenyl]formamido}propanamide
• Synonyms: N-[3-(cyclohexylamino)-3-oxopropyl]-4-(4H-1,2,4-triazol-4-yl)benzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.204212
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.78113884
• LogD (pH = 7.4): 0.7812733
• Log P: 0.78127503
• Molar Refractivity: 106.7148 cm^3
• Polarizability: 36.42705 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.07
• LOG S: -2.6
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 6