6-methyl-8-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene

• ChemBase ID: 666857
• Molecular Formular: C20H19N5O
• Molecular Mass: 345.39776
• Monoisotopic Mass: 345.15896025
• SMILES: c1(c2c3c(nc4c2CCC4)onc3C)nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: Cc1noc2c1c(c1[nH]nc(n1)CCc1ccccc1)c1c(n2)CCC1
• InChI: InChI=1S/C20H19N5O/c1-12-17-18(14-8-5-9-15(14)21-20(17)26-25-12)19-22-16(23-24-19)11-10-13-6-3-2-4-7-13/h2-4,6-7H,5,8-11H2,1H3,(H,22,23,24)
• InChIKey: KNWIKIPIYIVSHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-8-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene
• IUPAC Traditional name: 6-methyl-8-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene
• Synonyms: 3-methyl-4-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-6,7-dihydro-5H-cyclopenta[b]isoxazolo[4,5-e]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.013559
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.184363
• LogD (pH = 7.4): 4.094033
• Log P: 4.1857047
• Molar Refractivity: 110.5827 cm^3
• Polarizability: 37.999283 Å^3
• Polar Surface Area: 80.49 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: 3.76
• LOG S: -4.93
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 4