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

• ChemBase ID: 635407
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c1(cn(nc1)C)c1ncc(C(=O)NCCC2Oc3c(OC2)cccc3)cc1
• Canonical SMILES: Cn1ncc(c1)c1ccc(cn1)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H20N4O3/c1-24-12-15(11-23-24)17-7-6-14(10-22-17)20(25)21-9-8-16-13-26-18-4-2-3-5-19(18)27-16/h2-7,10-12,16H,8-9,13H2,1H3,(H,21,25)
• InChIKey: ABTRZYAKQBXWMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.827295
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7251314
• LogD (pH = 7.4): 1.7254021
• Log P: 1.7254057
• Molar Refractivity: 111.1258 cm^3
• Polarizability: 39.373917 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.86
• LOG S: -3.44
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 5