N-[2-(1H-indol-3-yl)ethyl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase ID: 348028
• Molecular Formular: C18H16N6O
• Molecular Mass: 332.35924
• Monoisotopic Mass: 332.13855916
• SMILES: n1(c2cc(C(=O)NCCc3c[nH]c4c3cccc4)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H16N6O/c25-18(13-5-7-19-17(9-13)24-11-22-23-12-24)20-8-6-14-10-21-16-4-2-1-3-15(14)16/h1-5,7,9-12,21H,6,8H2,(H,20,25)
• InChIKey: DMDSBWTUGTXDOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• Synonyms: N-[2-(1H-indol-3-yl)ethyl]-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.539449
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3386222
• LogD (pH = 7.4): 1.3389522
• Log P: 1.3389565
• Molar Refractivity: 106.8084 cm^3
• Polarizability: 36.276077 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.65
• LOG S: -2.18
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5