3-(1-tert-butyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyridin-2-ol

• ChemBase ID: 500045
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: c1(nc(nn1C(C)(C)C)C1CC1)c1c(nccc1)O
• Canonical SMILES: Oc1ncccc1c1nc(nn1C(C)(C)C)C1CC1
• InChI: InChI=1S/C14H18N4O/c1-14(2,3)18-12(10-5-4-8-15-13(10)19)16-11(17-18)9-6-7-9/h4-5,8-9H,6-7H2,1-3H3,(H,15,19)
• InChIKey: ARSCBKXMPVONGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-tert-butyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyridin-2-ol
• IUPAC Traditional name: 3-(2-tert-butyl-5-cyclopropyl-1,2,4-triazol-3-yl)pyridin-2-ol
• Synonyms: 3-(1-tert-butyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyridin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.832403
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9800136
• LogD (pH = 7.4): 2.9799156
• Log P: 2.9800727
• Molar Refractivity: 95.2038 cm^3
• Polarizability: 28.241066 Å^3
• Polar Surface Area: 63.83 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: 1.6
• LOG S: -2.45
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3