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

• ChemBase ID: 530589
• Molecular Formular: C17H20N6
• Molecular Mass: 308.3809
• Monoisotopic Mass: 308.17494467
• SMILES: c1(n(nc(n1)CC(C)C)c1ncccc1)c1c(n[nH]c1)C1CC1
• Canonical SMILES: CC(Cc1nn(c(n1)c1c[nH]nc1C1CC1)c1ccccn1)C
• InChI: InChI=1S/C17H20N6/c1-11(2)9-14-20-17(13-10-19-21-16(13)12-6-7-12)23(22-14)15-5-3-4-8-18-15/h3-5,8,10-12H,6-7,9H2,1-2H3,(H,19,21)
• InChIKey: PRPYWXVHTSESLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.116995
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8806627
• LogD (pH = 7.4): 3.8808842
• Log P: 3.8808877
• Molar Refractivity: 100.931 cm^3
• Polarizability: 34.04439 Å^3
• Polar Surface Area: 72.28 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: 2.79
• LOG S: -3.83
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5