N-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-4-phenyl-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase ID: 786959
• Molecular Formular: C18H17N5O2
• Molecular Mass: 335.35988
• Monoisotopic Mass: 335.13822481
• SMILES: n1c(n[nH]c1NC(=O)N1CC=C(CC1)c1ccccc1)c1occc1
• Canonical SMILES: O=C(N1CCC(=CC1)c1ccccc1)Nc1[nH]nc(n1)c1ccco1
• InChI: InChI=1S/C18H17N5O2/c24-18(20-17-19-16(21-22-17)15-7-4-12-25-15)23-10-8-14(9-11-23)13-5-2-1-3-6-13/h1-8,12H,9-11H2,(H2,19,20,21,22,24)
• InChIKey: XNPMPUHRLGOCBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-4-phenyl-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC Traditional name: N-[5-(furan-2-yl)-2H-1,2,4-triazol-3-yl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboxamide
• Synonyms: N-[3-(2-furyl)-1H-1,2,4-triazol-5-yl]-4-phenyl-3,6-dihydropyridine-1(2H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.8497643
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5607903
• LogD (pH = 7.4): 2.9625769
• Log P: 3.579233
• Molar Refractivity: 107.0095 cm^3
• Polarizability: 35.499855 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.33
• LOG S: -4.49
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 3