N-{2-[3-(1-ethyl-1,2,5,6-tetrahydropyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyridine-2-carboxamide

• ChemBase ID: 513053
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: c1(nc([nH]n1)CCNC(=O)c1ncccc1)C1=CCCN(C1)CC
• Canonical SMILES: CCN1CCC=C(C1)c1n[nH]c(n1)CCNC(=O)c1ccccn1
• InChI: InChI=1S/C17H22N6O/c1-2-23-11-5-6-13(12-23)16-20-15(21-22-16)8-10-19-17(24)14-7-3-4-9-18-14/h3-4,6-7,9H,2,5,8,10-12H2,1H3,(H,19,24)(H,20,21,22)
• InChIKey: BDERAKRSZORQJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(1-ethyl-1,2,5,6-tetrahydropyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyridine-2-carboxamide
• IUPAC Traditional name: N-{2-[5-(1-ethyl-5,6-dihydro-2H-pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}pyridine-2-carboxamide
• Synonyms: N-{2-[3-(1-ethyl-1,2,5,6-tetrahydropyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.244267
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8845481
• LogD (pH = 7.4): 0.77581215
• Log P: 0.9370167
• Molar Refractivity: 94.8259 cm^3
• Polarizability: 34.998306 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.01
• LOG S: -2.44
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 6