1-{2-[1-(2H-1,3-benzodioxol-5-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,3,4-tetrazole

• ChemBase ID: 499712
• Molecular Formular: C15H14N10O2
• Molecular Mass: 366.33746
• Monoisotopic Mass: 366.13011974
• SMILES: n1(c(nc(n1)Cn1ncnc1)CCn1nnnc1)c1cc2c(OCO2)cc1
• Canonical SMILES: n1cnn(c1)Cc1nc(n(n1)c1ccc2c(c1)OCO2)CCn1cnnn1
• InChI: InChI=1S/C15H14N10O2/c1-2-12-13(27-10-26-12)5-11(1)25-15(3-4-23-9-17-21-22-23)19-14(20-25)6-24-8-16-7-18-24/h1-2,5,7-9H,3-4,6,10H2
• InChIKey: IHAYWXINSBNNFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[1-(2H-1,3-benzodioxol-5-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-{2-[2-(2H-1,3-benzodioxol-5-yl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]ethyl}-1,2,3,4-tetrazole
• Synonyms: 1-{2-[1-(1,3-benzodioxol-5-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-tetrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 0.19133084
• LogD (pH = 7.4): 0.19159241
• Log P: 0.19159575
• Molar Refractivity: 117.6771 cm^3
• Polarizability: 34.592743 Å^3
• Polar Surface Area: 123.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 0
• Log P: 0.26
• LOG S: -3.4
• Polar Surface Area: 123.48 Å^2
• Rotatable Bonds: 6