5-[3-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile

• ChemBase ID: 533872
• Molecular Formular: C21H20N6O2
• Molecular Mass: 388.4225
• Monoisotopic Mass: 388.16477391
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2cnc(C#N)cc2)CCC1)c1ccccc1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C21H20N6O2/c1-25-21(29)27(18-7-3-2-4-8-18)19(24-25)16-6-5-11-26(14-16)20(28)15-9-10-17(12-22)23-13-15/h2-4,7-10,13,16H,5-6,11,14H2,1H3
• InChIKey: AJUCFOBDOODZCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile
• IUPAC Traditional name: 5-[3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile
• Synonyms: 5-{[3-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}pyridine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2933278
• LogD (pH = 7.4): 2.2933283
• Log P: 2.2933283
• Molar Refractivity: 106.4433 cm^3
• Polarizability: 40.051334 Å^3
• Polar Surface Area: 92.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.67
• LOG S: -3.04
• Polar Surface Area: 96.81 Å^2
• Rotatable Bonds: 3