2-methyl-3-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]-1,8-naphthyridine

• ChemBase ID: 657344
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: c1(C(=O)N2CC(c3[nH]ncc3)CCC2)c(nc2c(c1)cccn2)C
• Canonical SMILES: O=C(c1cc2cccnc2nc1C)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C18H19N5O/c1-12-15(10-13-4-2-7-19-17(13)21-12)18(24)23-9-3-5-14(11-23)16-6-8-20-22-16/h2,4,6-8,10,14H,3,5,9,11H2,1H3,(H,20,22)
• InChIKey: IGYDRYXAEBBMQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]-1,8-naphthyridine
• IUPAC Traditional name: 2-methyl-3-[3-(2H-pyrazol-3-yl)piperidine-1-carbonyl]-1,8-naphthyridine
• Synonyms: 2-methyl-3-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-1,8-naphthyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.548873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1264096
• LogD (pH = 7.4): 1.1265701
• Log P: 1.1265725
• Molar Refractivity: 93.1872 cm^3
• Polarizability: 34.853676 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.99
• LOG S: -2.39
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2