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

• ChemBase ID: 789220
• Molecular Formular: C17H11ClN6O3
• Molecular Mass: 382.76064
• Monoisotopic Mass: 382.05811592
• SMILES: c1(c2c(cc3c(c2)OCO3)Cl)n(c2ccc(Oc3nnn[nH]3)cc2)ccn1
• Canonical SMILES: Clc1cc2OCOc2cc1c1nccn1c1ccc(cc1)Oc1nnn[nH]1
• InChI: InChI=1S/C17H11ClN6O3/c18-13-8-15-14(25-9-26-15)7-12(13)16-19-5-6-24(16)10-1-3-11(4-2-10)27-17-20-22-23-21-17/h1-8H,9H2,(H,20,21,22,23)
• InChIKey: IETGBFNTDKWHPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6588813
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5103046
• LogD (pH = 7.4): 1.810851
• Log P: 0.91803783
• Molar Refractivity: 117.6544 cm^3
• Polarizability: 37.473896 Å^3
• Polar Surface Area: 99.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.22
• LOG S: -4.74
• Polar Surface Area: 99.97 Å^2
• Rotatable Bonds: 4