1-ethyl-2-{1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1H-1,2,3-triazol-4-yl}-1H-1,3-benzodiazole

• ChemBase ID: 505553
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: c1(c2nnn(c2)CC2ON=C(C2)CC)nc2c(n1CC)cccc2
• Canonical SMILES: CCC1=NOC(C1)Cn1nnc(c1)c1nc2c(n1CC)cccc2
• InChI: InChI=1S/C17H20N6O/c1-3-12-9-13(24-20-12)10-22-11-15(19-21-22)17-18-14-7-5-6-8-16(14)23(17)4-2/h5-8,11,13H,3-4,9-10H2,1-2H3
• InChIKey: TWDPFUZEQGYNST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-{1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1H-1,2,3-triazol-4-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-ethyl-2-{1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,2,3-triazol-4-yl}-1,3-benzodiazole
• Synonyms: 1-ethyl-2-{1-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-1H-1,2,3-triazol-4-yl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3039663
• LogD (pH = 7.4): 3.318249
• Log P: 3.3184328
• Molar Refractivity: 111.571 cm^3
• Polarizability: 36.12355 Å^3
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.13
• LOG S: -4.24
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 5