5-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]methyl}-1-phenyl-1H-1,2,3,4-tetrazole

• ChemBase ID: 571850
• Molecular Formular: C18H13ClN6O2
• Molecular Mass: 380.78782
• Monoisotopic Mass: 380.07885137
• SMILES: c1(n(nnn1)c1ccccc1)Cn1c(c2c(cc3c(c2)OCO3)Cl)ncc1
• Canonical SMILES: Clc1cc2OCOc2cc1c1nccn1Cc1nnnn1c1ccccc1
• InChI: InChI=1S/C18H13ClN6O2/c19-14-9-16-15(26-11-27-16)8-13(14)18-20-6-7-24(18)10-17-21-22-23-25(17)12-4-2-1-3-5-12/h1-9H,10-11H2
• InChIKey: KDFWGBHWCSDUQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]methyl}-1-phenyl-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)imidazol-1-yl]methyl}-1-phenyl-1,2,3,4-tetrazole
• Synonyms: 5-{[2-(6-chloro-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]methyl}-1-phenyl-1H-tetrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.7227774
• LogD (pH = 7.4): 3.1541667
• Log P: 3.165564
• Molar Refractivity: 110.4573 cm^3
• Polarizability: 38.457508 Å^3
• Polar Surface Area: 79.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.54
• LOG S: -4.14
• Polar Surface Area: 79.88 Å^2
• Rotatable Bonds: 4