N-(6-chloropyridin-3-yl)-4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxamide

• ChemBase ID: 733965
• Molecular Formular: C17H23ClN6O2
• Molecular Mass: 378.85652
• Monoisotopic Mass: 378.15710169
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)Nc2cnc(Cl)cc2)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)Nc2ccc(nc2)Cl)nn(c1=O)C
• InChI: InChI=1S/C17H23ClN6O2/c1-3-24-15(21-22(2)17(24)26)10-12-6-8-23(9-7-12)16(25)20-13-4-5-14(18)19-11-13/h4-5,11-12H,3,6-10H2,1-2H3,(H,20,25)
• InChIKey: NBCRYJICCTZGNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-chloropyridin-3-yl)-4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(6-chloropyridin-3-yl)-4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxamide
• Synonyms: N-(6-chloropyridin-3-yl)-4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.120046
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6606693
• LogD (pH = 7.4): 1.6606638
• Log P: 1.6606717
• Molar Refractivity: 101.1212 cm^3
• Polarizability: 37.49357 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.71
• LOG S: -3.42
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 4