N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(1H-pyrazol-4-yl)pyridine-3-carboxamide

• ChemBase ID: 741832
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: c1(c2ncc(C(=O)NCCC3Oc4c(OC3)cccc4)cc2)c[nH]nc1
• Canonical SMILES: O=C(c1ccc(nc1)c1c[nH]nc1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H18N4O3/c24-19(13-5-6-16(21-9-13)14-10-22-23-11-14)20-8-7-15-12-25-17-3-1-2-4-18(17)26-15/h1-6,9-11,15H,7-8,12H2,(H,20,24)(H,22,23)
• InChIKey: WVLXLRYYTKLQNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(1H-pyrazol-4-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(1H-pyrazol-4-yl)pyridine-3-carboxamide
• Synonyms: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(1H-pyrazol-4-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.008098
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6014352
• LogD (pH = 7.4): 1.6017153
• Log P: 1.6017296
• Molar Refractivity: 95.9098 cm^3
• Polarizability: 37.613464 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.01
• LOG S: -3.47
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 5