6-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}pyridine-2-carboxamide

• ChemBase ID: 635141
• Molecular Formular: C17H16N4O2
• Molecular Mass: 308.33454
• Monoisotopic Mass: 308.12732577
• SMILES: c1(cn(nc1)Cc1ccc(cc1)OC)c1nc(C(=O)N)ccc1
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)c1cccc(n1)C(=O)N
• InChI: InChI=1S/C17H16N4O2/c1-23-14-7-5-12(6-8-14)10-21-11-13(9-19-21)15-3-2-4-16(20-15)17(18)22/h2-9,11H,10H2,1H3,(H2,18,22)
• InChIKey: GRMCFXHRAYDKEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}pyridine-2-carboxamide
• IUPAC Traditional name: 6-{1-[(4-methoxyphenyl)methyl]pyrazol-4-yl}pyridine-2-carboxamide
• Synonyms: 6-[1-(4-methoxybenzyl)-1H-pyrazol-4-yl]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.36652
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0197701
• LogD (pH = 7.4): 2.0198011
• Log P: 2.0198016
• Molar Refractivity: 97.3509 cm^3
• Polarizability: 33.90247 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.58
• LOG S: -2.8
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 5