3-cyclopropyl-5-[6-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-4-yl]-1H-1,2,4-triazole

• ChemBase ID: 410421
• Molecular Formular: C15H18N6
• Molecular Mass: 282.34362
• Monoisotopic Mass: 282.15929461
• SMILES: c12c(c(c3nc(n[nH]3)C3CC3)cc(n2)C)cnn1C(C)C
• Canonical SMILES: Cc1cc(c2[nH]nc(n2)C2CC2)c2c(n1)n(nc2)C(C)C
• InChI: InChI=1S/C15H18N6/c1-8(2)21-15-12(7-16-21)11(6-9(3)17-15)14-18-13(19-20-14)10-4-5-10/h6-8,10H,4-5H2,1-3H3,(H,18,19,20)
• InChIKey: QVRFFVQNQROOTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7601395
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.432903
• LogD (pH = 7.4): 2.283301
• Log P: 2.4352732
• Molar Refractivity: 102.8304 cm^3
• Polarizability: 31.207258 Å^3
• Polar Surface Area: 72.28 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: 1.61
• LOG S: -2.63
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 3