methyl 2-(1H-pyrazol-3-yl)pyridine-4-carboxylate

• ChemBase ID: 427094
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: c1(n[nH]cc1)c1cc(C(=O)OC)ccn1
• Canonical SMILES: COC(=O)c1ccnc(c1)c1n[nH]cc1
• InChI: InChI=1S/C10H9N3O2/c1-15-10(14)7-2-4-11-9(6-7)8-3-5-12-13-8/h2-6H,1H3,(H,12,13)
• InChIKey: MREJAXBKKYLGBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(1H-pyrazol-3-yl)pyridine-4-carboxylate
• IUPAC Traditional name: methyl 2-(1H-pyrazol-3-yl)pyridine-4-carboxylate
• Synonyms: methyl 2-(1H-pyrazol-3-yl)isonicotinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.991055
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4821401
• LogD (pH = 7.4): 1.48216
• Log P: 1.4821603
• Molar Refractivity: 54.006 cm^3
• Polarizability: 21.61742 Å^3
• Polar Surface Area: 67.87 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: 1.34
• LOG S: -1.83
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3