3-cyclopropyl-5-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl}-1H-1,2,4-triazole

• ChemBase ID: 630642
• Molecular Formular: C15H15N5O
• Molecular Mass: 281.3125
• Monoisotopic Mass: 281.12766013
• SMILES: n1c(c2c3c(nc(c2)C2CC2)onc3C)[nH]nc1C1CC1
• Canonical SMILES: Cc1noc2c1c(cc(n2)C1CC1)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C15H15N5O/c1-7-12-10(14-17-13(18-19-14)9-4-5-9)6-11(8-2-3-8)16-15(12)21-20-7/h6,8-9H,2-5H2,1H3,(H,17,18,19)
• InChIKey: XPNZLYLDXGDKHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-5-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl}-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclopropyl-5-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl}-1H-1,2,4-triazole
• Synonyms: 6-cyclopropyl-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-3-methylisoxazolo[5,4-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.565582
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7077441
• LogD (pH = 7.4): 2.493578
• Log P: 2.7113998
• Molar Refractivity: 88.1923 cm^3
• Polarizability: 29.678946 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.48
• LOG S: -2.51
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 3