N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-hydroxypyridine-2-carboxamide

• ChemBase ID: 704439
• Molecular Formular: C14H18N4O2
• Molecular Mass: 274.31832
• Monoisotopic Mass: 274.14297584
• SMILES: n1c(cc([nH]1)CNC(=O)c1ncc(cc1)O)C(C)(C)C
• Canonical SMILES: Oc1ccc(nc1)C(=O)NCc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C14H18N4O2/c1-14(2,3)12-6-9(17-18-12)7-16-13(20)11-5-4-10(19)8-15-11/h4-6,8,19H,7H2,1-3H3,(H,16,20)(H,17,18)
• InChIKey: BCZYXBCZXSZWRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-hydroxypyridine-2-carboxamide
• IUPAC Traditional name: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-5-hydroxypyridine-2-carboxamide
• Synonyms: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-hydroxypyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.835075
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7891985
• LogD (pH = 7.4): 1.6590405
• Log P: 1.7917396
• Molar Refractivity: 75.9565 cm^3
• Polarizability: 28.42387 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.94
• LOG S: -2.86
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 4