1-{2-[3-cyclopentyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,3,4-tetrazole

• ChemBase ID: 787914
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: n1n(c(nc1C1CCCC1)CCn1nnnc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: C1CCC(C1)c1nn(c(n1)CCn1cnnn1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H21N7O2/c1-2-4-13(3-1)18-20-17(7-8-24-12-19-22-23-24)25(21-18)14-5-6-15-16(11-14)27-10-9-26-15/h5-6,11-13H,1-4,7-10H2
• InChIKey: FKDXRBZYDOABOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-cyclopentyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-{2-[5-cyclopentyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]ethyl}-1,2,3,4-tetrazole
• Synonyms: 1-{2-[3-cyclopentyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-tetrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.2232728
• LogD (pH = 7.4): 2.2234104
• Log P: 2.223412
• Molar Refractivity: 111.8924 cm^3
• Polarizability: 37.45259 Å^3
• Polar Surface Area: 92.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.49
• LOG S: -4.0
• Polar Surface Area: 92.77 Å^2
• Rotatable Bonds: 5