3-{[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H-indazole

• ChemBase ID: 557342
• Molecular Formular: C14H15N5O
• Molecular Mass: 269.3018
• Monoisotopic Mass: 269.12766013
• SMILES: n1c(n[nH]c1Cc1n[nH]c2c1cccc2)C1COCC1
• Canonical SMILES: C1OCC(C1)c1n[nH]c(n1)Cc1n[nH]c2c1cccc2
• InChI: InChI=1S/C14H15N5O/c1-2-4-11-10(3-1)12(17-16-11)7-13-15-14(19-18-13)9-5-6-20-8-9/h1-4,9H,5-8H2,(H,16,17)(H,15,18,19)
• InChIKey: KJGRCIBHLDSBTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H-indazole
• IUPAC Traditional name: 3-{[5-(oxolan-3-yl)-2H-1,2,4-triazol-3-yl]methyl}-1H-indazole
• Synonyms: 3-{[3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.30084
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9823413
• LogD (pH = 7.4): 1.9333191
• Log P: 1.9831928
• Molar Refractivity: 76.3453 cm^3
• Polarizability: 29.165735 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.67
• LOG S: -1.74
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 3