3-chloro-6-[4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carboxylic acid

• ChemBase ID: 398045
• Molecular Formular: C16H20ClN5O3
• Molecular Mass: 365.8147
• Monoisotopic Mass: 365.12546721
• SMILES: n1(c(=O)n(nc1C1CCN(c2nc(C(=O)O)c(cc2)Cl)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)c1ccc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C16H20ClN5O3/c1-3-22-14(19-20(2)16(22)25)10-6-8-21(9-7-10)12-5-4-11(17)13(18-12)15(23)24/h4-5,10H,3,6-9H2,1-2H3,(H,23,24)
• InChIKey: BBWBGMYNMZQRSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-[4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-6-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carboxylic acid
• Synonyms: 3-chloro-6-[4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2075318
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.97728294
• LogD (pH = 7.4): -0.49332514
• Log P: 1.3798577
• Molar Refractivity: 93.778 cm^3
• Polarizability: 34.96794 Å^3
• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.56
• LOG S: -2.7
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4