3-{2-[3-(1-methyl-1H-imidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4,5,6,7-tetrahydro-2H-indazole

• ChemBase ID: 596315
• Molecular Formular: C15H18N6O
• Molecular Mass: 298.34302
• Monoisotopic Mass: 298.15420923
• SMILES: c1(c2ncn(c2)C)nc(on1)CCc1c2c(n[nH]1)CCCC2
• Canonical SMILES: Cn1cnc(c1)c1noc(n1)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C15H18N6O/c1-21-8-13(16-9-21)15-17-14(22-20-15)7-6-12-10-4-2-3-5-11(10)18-19-12/h8-9H,2-7H2,1H3,(H,18,19)
• InChIKey: WOOWXTSFEKSVJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-(1-methyl-1H-imidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4,5,6,7-tetrahydro-2H-indazole
• IUPAC Traditional name: 3-{2-[3-(1-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4,5,6,7-tetrahydro-2H-indazole
• Synonyms: 3-{2-[3-(1-methyl-1H-imidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4,5,6,7-tetrahydro-2H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.169924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2985718
• LogD (pH = 7.4): 2.3556032
• Log P: 2.3563838
• Molar Refractivity: 94.1056 cm^3
• Polarizability: 30.740316 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.91
• LOG S: -2.14
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 4