5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methoxypyridine

• ChemBase ID: 337976
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: n1[nH]c(c(c1C)c1cnc(cc1)OC)C
• Canonical SMILES: COc1ccc(cn1)c1c(C)n[nH]c1C
• InChI: InChI=1S/C11H13N3O/c1-7-11(8(2)14-13-7)9-4-5-10(15-3)12-6-9/h4-6H,1-3H3,(H,13,14)
• InChIKey: AYAVXBPVGHNFPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methoxypyridine
• IUPAC Traditional name: 5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methoxypyridine
• Synonyms: 5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methoxypyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.214708
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4722948
• LogD (pH = 7.4): 1.4746702
• Log P: 1.4747005
• Molar Refractivity: 59.2426 cm^3
• Polarizability: 23.238506 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.4
• LOG S: -2.73
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 2