methyl 3-[2-amino-3-cyano-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-4-yl]benzoate

• ChemBase ID: 667052
• Molecular Formular: C19H17N5O2
• Molecular Mass: 347.37058
• Monoisotopic Mass: 347.13822481
• SMILES: c1(c2nc(c(c(c2)c2cc(C(=O)OC)ccc2)C#N)N)c([nH]nc1C)C
• Canonical SMILES: COC(=O)c1cccc(c1)c1cc(nc(c1C#N)N)c1c(C)n[nH]c1C
• InChI: InChI=1S/C19H17N5O2/c1-10-17(11(2)24-23-10)16-8-14(15(9-20)18(21)22-16)12-5-4-6-13(7-12)19(25)26-3/h4-8H,1-3H3,(H2,21,22)(H,23,24)
• InChIKey: WFMIJLOADPTIEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[2-amino-3-cyano-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-4-yl]benzoate
• IUPAC Traditional name: methyl 3-[2-amino-3-cyano-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-4-yl]benzoate
• Synonyms: methyl 3-[2-amino-3-cyano-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-4-yl]benzoate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.82
• LOG S: -5.26
• Polar Surface Area: 117.68 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2

JChem

• Molar Refractivity: 99.9909 cm^3
• Polarizability: 39.070576 Å^3
• Polar Surface Area: 117.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.348922
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6945207
• LogD (pH = 7.4): 2.6960747
• Log P: 2.6960948