N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide

• ChemBase ID: 438166
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: c12n(ccc(C(=O)NC(Cn3cncc3)C(C)(C)C)c1)cnn2
• Canonical SMILES: O=C(c1ccn2c(c1)nnc2)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C16H20N6O/c1-16(2,3)13(9-21-7-5-17-10-21)19-15(23)12-4-6-22-11-18-20-14(22)8-12/h4-8,10-11,13H,9H2,1-3H3,(H,19,23)
• InChIKey: INPSMANRJOHJGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
• IUPAC Traditional name: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
• Synonyms: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl][1,2,4]triazolo[4,3-a]pyridine-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.790477
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.06931596
• LogD (pH = 7.4): 0.39533257
• Log P: 0.46241215
• Molar Refractivity: 89.8807 cm^3
• Polarizability: 32.717243 Å^3
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.78
• LOG S: -2.14
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 5