1-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)(phenyl)methyl]-1H-1,2,3,4-tetrazole

• ChemBase ID: 560319
• Molecular Formular: C13H13N7
• Molecular Mass: 267.28922
• Monoisotopic Mass: 267.12324345
• SMILES: c1(nc(n[nH]1)C1CC1)C(n1nnnc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(n1cnnn1)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C13H13N7/c1-2-4-9(5-3-1)11(20-8-14-18-19-20)13-15-12(16-17-13)10-6-7-10/h1-5,8,10-11H,6-7H2,(H,15,16,17)
• InChIKey: QKBPYFCOEPRTHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)(phenyl)methyl]-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-[(5-cyclopropyl-2H-1,2,4-triazol-3-yl)(phenyl)methyl]-1,2,3,4-tetrazole
• Synonyms: 1-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)(phenyl)methyl]-1H-tetrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.198587
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9703339
• LogD (pH = 7.4): 1.9090884
• Log P: 1.9712371
• Molar Refractivity: 86.7172 cm^3
• Polarizability: 27.005533 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.98
• LOG S: -1.99
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 4