2-methoxy-4-[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]pyridine

• ChemBase ID: 669419
• Molecular Formular: C16H17N5O
• Molecular Mass: 295.33908
• Monoisotopic Mass: 295.14331019
• SMILES: n1(c(nc(n1)C(C)C)c1cc(ncc1)OC)c1ncccc1
• Canonical SMILES: COc1nccc(c1)c1nc(nn1c1ccccn1)C(C)C
• InChI: InChI=1S/C16H17N5O/c1-11(2)15-19-16(12-7-9-18-14(10-12)22-3)21(20-15)13-6-4-5-8-17-13/h4-11H,1-3H3
• InChIKey: UEYJYUBYHUBIOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]pyridine
• IUPAC Traditional name: 4-[5-isopropyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]-2-methoxypyridine
• Synonyms: 4-(3-isopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)-2-methoxypyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.662715
• LogD (pH = 7.4): 3.6628366
• Log P: 3.6628382
• Molar Refractivity: 95.2976 cm^3
• Polarizability: 32.294777 Å^3
• Polar Surface Area: 65.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.98
• LOG S: -3.9
• Polar Surface Area: 65.72 Å^2
• Rotatable Bonds: 4