1-[(1S)-1-[1-(2H-1,3-benzodioxol-5-yl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]ethyl]-1H-1,2,3,4-tetrazole

• ChemBase ID: 472035
• Molecular Formular: C15H15N7O2
• Molecular Mass: 325.3253
• Monoisotopic Mass: 325.12872276
• SMILES: c1(nc(nn1c1cc2c(OCO2)cc1)C1CC1)[C@@H](n1nnnc1)C
• Canonical SMILES: C[C@@H](c1nc(nn1c1ccc2c(c1)OCO2)C1CC1)n1cnnn1
• InChI: InChI=1S/C15H15N7O2/c1-9(21-7-16-19-20-21)15-17-14(10-2-3-10)18-22(15)11-4-5-12-13(6-11)24-8-23-12/h4-7,9-10H,2-3,8H2,1H3/t9-/m0/s1
• InChIKey: AQTMQDCKJDKRIA-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.9694144
• LogD (pH = 7.4): 1.9694414
• Log P: 1.9694418
• Molar Refractivity: 97.2944 cm^3
• Polarizability: 32.02947 Å^3
• Polar Surface Area: 92.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.75
• LOG S: -3.07
• Polar Surface Area: 92.77 Å^2
• Rotatable Bonds: 4