1-(2-methylpropyl)-2-{1-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1H-1,2,3-triazol-4-yl}-1H-1,3-benzodiazole

• ChemBase ID: 835659
• Molecular Formular: C16H19N9
• Molecular Mass: 337.38236
• Monoisotopic Mass: 337.17634165
• SMILES: c1(c2nnn(c2)C(c2nnn[nH]2)C)n(c2c(n1)cccc2)CC(C)C
• Canonical SMILES: CC(Cn1c(nc2c1cccc2)c1nnn(c1)C(c1nnn[nH]1)C)C
• InChI: InChI=1S/C16H19N9/c1-10(2)8-24-14-7-5-4-6-12(14)17-16(24)13-9-25(23-18-13)11(3)15-19-21-22-20-15/h4-7,9-11H,8H2,1-3H3,(H,19,20,21,22)
• InChIKey: XVWWOMICRNSLIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-2-{1-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1H-1,2,3-triazol-4-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-(2-methylpropyl)-2-{1-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1,2,3-triazol-4-yl}-1,3-benzodiazole
• Synonyms: 1-isobutyl-2-{1-[1-(1H-tetrazol-5-yl)ethyl]-1H-1,2,3-triazol-4-yl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.400345
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7806422
• LogD (pH = 7.4): 1.2120198
• Log P: 2.5486352
• Molar Refractivity: 116.2935 cm^3
• Polarizability: 36.405327 Å^3
• Polar Surface Area: 102.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.05
• LOG S: -3.41
• Polar Surface Area: 102.99 Å^2
• Rotatable Bonds: 5