8-[3,5-dimethyl-1-(1H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-4-yl]quinoline

• ChemBase ID: 720100
• Molecular Formular: C15H13N7
• Molecular Mass: 291.31062
• Monoisotopic Mass: 291.12324345
• SMILES: n1(c2nnn[nH]2)nc(c(c1C)c1c2ncccc2ccc1)C
• Canonical SMILES: Cc1nn(c(c1c1cccc2c1nccc2)C)c1[nH]nnn1
• InChI: InChI=1S/C15H13N7/c1-9-13(10(2)22(19-9)15-17-20-21-18-15)12-7-3-5-11-6-4-8-16-14(11)12/h3-8H,1-2H3,(H,17,18,20,21)
• InChIKey: VOYYSVDTYSUGLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3,5-dimethyl-1-(1H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-4-yl]quinoline
• IUPAC Traditional name: 8-[3,5-dimethyl-1-(1H-1,2,3,4-tetrazol-5-yl)pyrazol-4-yl]quinoline
• Synonyms: 8-[3,5-dimethyl-1-(1H-tetrazol-5-yl)-1H-pyrazol-4-yl]quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.975073
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7744588
• LogD (pH = 7.4): 0.78368455
• Log P: 2.1349156
• Molar Refractivity: 84.9523 cm^3
• Polarizability: 32.909393 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.66
• LOG S: -1.89
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 2