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

• ChemBase ID: 728815
• Molecular Formular: C15H17N7O
• Molecular Mass: 311.34178
• Monoisotopic Mass: 311.1494582
• SMILES: n1n(c(nc1C1CC1)CCn1nnnc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1CCn1cnnn1)C1CC1
• InChI: InChI=1S/C15H17N7O/c1-23-13-6-4-12(5-7-13)22-14(8-9-21-10-16-19-20-21)17-15(18-22)11-2-3-11/h4-7,10-11H,2-3,8-9H2,1H3
• InChIKey: BNZOBKFNIMDFCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7524035
• LogD (pH = 7.4): 1.7525417
• Log P: 1.7525434
• Molar Refractivity: 98.1962 cm^3
• Polarizability: 31.961191 Å^3
• Polar Surface Area: 83.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.99
• LOG S: -3.17
• Polar Surface Area: 83.54 Å^2
• Rotatable Bonds: 6