4-[3-cyclopropyl-5-(1,4-dioxan-2-yl)-1H-1,2,4-triazol-1-yl]-2-methylpyridine

• ChemBase ID: 742428
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: c1(nc(nn1c1cc(ncc1)C)C1CC1)C1OCCOC1
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1C1COCCO1)C1CC1
• InChI: InChI=1S/C15H18N4O2/c1-10-8-12(4-5-16-10)19-15(13-9-20-6-7-21-13)17-14(18-19)11-2-3-11/h4-5,8,11,13H,2-3,6-7,9H2,1H3
• InChIKey: IOJXZQPLINVYLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-cyclopropyl-5-(1,4-dioxan-2-yl)-1H-1,2,4-triazol-1-yl]-2-methylpyridine
• IUPAC Traditional name: 4-[3-cyclopropyl-5-(1,4-dioxan-2-yl)-1,2,4-triazol-1-yl]-2-methylpyridine
• Synonyms: 4-[3-cyclopropyl-5-(1,4-dioxan-2-yl)-1H-1,2,4-triazol-1-yl]-2-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.102255866
• LogD (pH = 7.4): 0.7356023
• Log P: 1.3794435
• Molar Refractivity: 77.7659 cm^3
• Polarizability: 30.132812 Å^3
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.54
• LOG S: -1.75
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 3