2,6-dimethyl-4-(3-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridine

• ChemBase ID: 319861
• Molecular Formular: C20H19N5O
• Molecular Mass: 345.39776
• Monoisotopic Mass: 345.15896025
• SMILES: n1n(Cc2nnc(o2)C)ccc1c1cc(c2cc(nc(c2)C)C)ccc1
• Canonical SMILES: Cc1nnc(o1)Cn1ccc(n1)c1cccc(c1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C20H19N5O/c1-13-9-18(10-14(2)21-13)16-5-4-6-17(11-16)19-7-8-25(24-19)12-20-23-22-15(3)26-20/h4-11H,12H2,1-3H3
• InChIKey: UMLPBRPJEJUNCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-4-(3-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridine
• IUPAC Traditional name: 2,6-dimethyl-4-(3-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-3-yl}phenyl)pyridine
• Synonyms: 2,6-dimethyl-4-(3-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0575613
• LogD (pH = 7.4): 1.9805698
• Log P: 2.0286188
• Molar Refractivity: 111.1938 cm^3
• Polarizability: 39.914665 Å^3
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.08
• LOG S: -3.5
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 4