6-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-5,6,7,8-tetrahydro-1,6-naphthyridine

• ChemBase ID: 726605
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: c1(C(=O)N2Cc3c(CC2)nccc3)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCc2c(C1)cccn2
• InChI: InChI=1S/C19H18N4O2/c1-25-15-6-2-4-13(10-15)18-16(11-21-22-18)19(24)23-9-7-17-14(12-23)5-3-8-20-17/h2-6,8,10-11H,7,9,12H2,1H3,(H,21,22)
• InChIKey: JRIFLVQVDDFWBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-5,6,7,8-tetrahydro-1,6-naphthyridine
• IUPAC Traditional name: 6-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-7,8-dihydro-5H-1,6-naphthyridine
• Synonyms: 6-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-5,6,7,8-tetrahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.592237
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0044854
• LogD (pH = 7.4): 2.0267665
• Log P: 2.0273392
• Molar Refractivity: 95.0321 cm^3
• Polarizability: 36.92824 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.72
• LOG S: -0.95
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3