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

• ChemBase ID: 484054
• Molecular Formular: C15H16N4O
• Molecular Mass: 268.31374
• Monoisotopic Mass: 268.13241115
• SMILES: c1(c2nc(n[nH]2)C2COCC2)cn(c2c1cccc2)C
• Canonical SMILES: Cn1cc(c2c1cccc2)c1[nH]nc(n1)C1COCC1
• InChI: InChI=1S/C15H16N4O/c1-19-8-12(11-4-2-3-5-13(11)19)15-16-14(17-18-15)10-6-7-20-9-10/h2-5,8,10H,6-7,9H2,1H3,(H,16,17,18)
• InChIKey: AGBQDBJSGHMWMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.726785
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5853662
• LogD (pH = 7.4): 2.566228
• Log P: 2.5856502
• Molar Refractivity: 88.6244 cm^3
• Polarizability: 30.75391 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.81
• LOG S: -2.7
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 2