5-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-6-methyl-2-(1H-pyrazole-4-carbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase ID: 574637
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: c1(nc(on1)C1CCCC1)c1c2c(CN(C(=O)c3c[nH]nc3)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)C1CCCC1)CCN(C2)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C20H22N6O2/c1-12-17(18-24-19(28-25-18)13-4-2-3-5-13)16-6-7-26(11-15(16)8-21-12)20(27)14-9-22-23-10-14/h8-10,13H,2-7,11H2,1H3,(H,22,23)
• InChIKey: HKWAFZKMCDIUEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-6-methyl-2-(1H-pyrazole-4-carbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC Traditional name: 5-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-6-methyl-2-(1H-pyrazole-4-carbonyl)-3,4-dihydro-1H-2,7-naphthyridine
• Synonyms: 5-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-6-methyl-2-(1H-pyrazol-4-ylcarbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.963265
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1698167
• LogD (pH = 7.4): 2.19185
• Log P: 2.19333
• Molar Refractivity: 116.0431 cm^3
• Polarizability: 39.048157 Å^3
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.89
• LOG S: -3.57
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 3