4-[5-(2-methoxypyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl]-3-methylpyridine

• ChemBase ID: 523976
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: n1(c(nc(n1)C(C)C)c1cc(ncc1)OC)c1c(cncc1)C
• Canonical SMILES: COc1nccc(c1)c1nc(nn1c1ccncc1C)C(C)C
• InChI: InChI=1S/C17H19N5O/c1-11(2)16-20-17(13-5-8-19-15(9-13)23-4)22(21-16)14-6-7-18-10-12(14)3/h5-11H,1-4H3
• InChIKey: IEEHYTIIMPRYCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(2-methoxypyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl]-3-methylpyridine
• IUPAC Traditional name: 4-[3-isopropyl-5-(2-methoxypyridin-4-yl)-1,2,4-triazol-1-yl]-3-methylpyridine
• Synonyms: 4-[3-isopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-2-methoxypyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.544484
• LogD (pH = 7.4): 3.1050546
• Log P: 3.53627
• Molar Refractivity: 100.0253 cm^3
• Polarizability: 34.729847 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: 3.48
• LOG S: -4.43
• Polar Surface Area: 65.72 Å^2
• Rotatable Bonds: 4