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

• ChemBase ID: 632552
• Molecular Formular: C19H18N6O
• Molecular Mass: 346.38582
• Monoisotopic Mass: 346.15420923
• SMILES: n1(c2cc(C(=O)N(CCn3ccc4c3cccc4)C)ccn2)cnnc1
• Canonical SMILES: CN(C(=O)c1ccnc(c1)n1cnnc1)CCn1ccc2c1cccc2
• InChI: InChI=1S/C19H18N6O/c1-23(10-11-24-9-7-15-4-2-3-5-17(15)24)19(26)16-6-8-20-18(12-16)25-13-21-22-14-25/h2-9,12-14H,10-11H2,1H3
• InChIKey: KGOFPCVRDYMEHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5745806
• LogD (pH = 7.4): 1.5748911
• Log P: 1.5748951
• Molar Refractivity: 111.3232 cm^3
• Polarizability: 38.11956 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.76
• LOG S: -2.38
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5