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

• ChemBase ID: 826103
• Molecular Formular: C15H18ClN5O3
• Molecular Mass: 351.78812
• Monoisotopic Mass: 351.10981714
• SMILES: n1(c(n[nH]c1=O)C1CN(c2ncc(C(=O)O)cc2Cl)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)c1ncc(cc1Cl)C(=O)O
• InChI: InChI=1S/C15H18ClN5O3/c1-2-21-12(18-19-15(21)24)9-4-3-5-20(8-9)13-11(16)6-10(7-17-13)14(22)23/h6-7,9H,2-5,8H2,1H3,(H,19,24)(H,22,23)
• InChIKey: PFGXXTKJVRSHIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.8864657
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.4822341
• LogD (pH = 7.4): -1.0478495
• Log P: 1.3036038
• Molar Refractivity: 89.0993 cm^3
• Polarizability: 33.137493 Å^3
• Polar Surface Area: 98.13 Å^2

供应商提供(Chembridge)

• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: 1.24
• LOG S: -2.82