2-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-5-methyl-1H-pyrazol-1-yl]pyridine

• ChemBase ID: 759456
• Molecular Formular: C14H14N6
• Molecular Mass: 266.30116
• Monoisotopic Mass: 266.12799448
• SMILES: c1(c2nc(n[nH]2)C2CC2)c(n(nc1)c1ncccc1)C
• Canonical SMILES: Cc1c(cnn1c1ccccn1)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C14H14N6/c1-9-11(14-17-13(18-19-14)10-5-6-10)8-16-20(9)12-4-2-3-7-15-12/h2-4,7-8,10H,5-6H2,1H3,(H,17,18,19)
• InChIKey: IYWOZIKZABMGFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-5-methyl-1H-pyrazol-1-yl]pyridine
• IUPAC Traditional name: 2-[4-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)-5-methylpyrazol-1-yl]pyridine
• Synonyms: 2-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-5-methyl-1H-pyrazol-1-yl]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.758535
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4592152
• LogD (pH = 7.4): 2.4414613
• Log P: 2.459545
• Molar Refractivity: 87.7127 cm^3
• Polarizability: 28.519516 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: 1.97
• LOG S: -2.83
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 3