3-cyclopropyl-5-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]-1-phenyl-1H-1,2,4-triazole

• ChemBase ID: 704936
• Molecular Formular: C19H18N6O
• Molecular Mass: 346.38582
• Monoisotopic Mass: 346.15420923
• SMILES: c1(nc(nn1c1ccccc1)C1CC1)c1cc(c2c(n(nc2)C)C)on1
• Canonical SMILES: Cn1ncc(c1C)c1onc(c1)c1nc(nn1c1ccccc1)C1CC1
• InChI: InChI=1S/C19H18N6O/c1-12-15(11-20-24(12)2)17-10-16(23-26-17)19-21-18(13-8-9-13)22-25(19)14-6-4-3-5-7-14/h3-7,10-11,13H,8-9H2,1-2H3
• InChIKey: HEGSDWOEKZXMGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-5-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]-1-phenyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclopropyl-5-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-3-yl]-1-phenyl-1,2,4-triazole
• Synonyms: 3-cyclopropyl-5-[5-(1,5-dimethyl-1H-pyrazol-4-yl)isoxazol-3-yl]-1-phenyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 3.485337
• LogD (pH = 7.4): 3.4854248
• Log P: 3.485426
• Molar Refractivity: 120.8558 cm^3
• Polarizability: 38.816128 Å^3
• Polar Surface Area: 74.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0

供应商提供(Chembridge)

• Log P: 3.16
• LOG S: -4.43
• Polar Surface Area: 74.56 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0