4-{1-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-1H-imidazol-2-yl}quinoline

• ChemBase ID: 688554
• Molecular Formular: C16H15N7
• Molecular Mass: 305.3372
• Monoisotopic Mass: 305.13889352
• SMILES: c1(c2c3c(ncc2)cccc3)n(ccn1)CCCc1nnn[nH]1
• Canonical SMILES: n1nnc([nH]1)CCCn1ccnc1c1ccnc2c1cccc2
• InChI: InChI=1S/C16H15N7/c1-2-5-14-12(4-1)13(7-8-17-14)16-18-9-11-23(16)10-3-6-15-19-21-22-20-15/h1-2,4-5,7-9,11H,3,6,10H2,(H,19,20,21,22)
• InChIKey: KJPSCKCSNCFKAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-1H-imidazol-2-yl}quinoline
• IUPAC Traditional name: 4-{1-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]imidazol-2-yl}quinoline
• Synonyms: 4-{1-[3-(1H-tetrazol-5-yl)propyl]-1H-imidazol-2-yl}quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.0250735
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7770917
• LogD (pH = 7.4): 0.28620833
• Log P: 0.6735456
• Molar Refractivity: 98.587 cm^3
• Polarizability: 34.0528 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.0
• LOG S: -2.28
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5