2-[3-(1-phenylcyclopropyl)-5-[2-(1H-1,2,3,4-tetrazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase ID: 492968
• Molecular Formular: C16H17N7O2
• Molecular Mass: 339.35188
• Monoisotopic Mass: 339.14437282
• SMILES: c1(nc(n(n1)CC(=O)O)CCn1nnnc1)C1(CC1)c1ccccc1
• Canonical SMILES: OC(=O)Cn1nc(nc1CCn1cnnn1)C1(CC1)c1ccccc1
• InChI: InChI=1S/C16H17N7O2/c24-14(25)10-23-13(6-9-22-11-17-20-21-22)18-15(19-23)16(7-8-16)12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,24,25)
• InChIKey: FYWBQLKBQAAINH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1-phenylcyclopropyl)-5-[2-(1H-1,2,3,4-tetrazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [3-(1-phenylcyclopropyl)-5-[2-(1,2,3,4-tetrazol-1-yl)ethyl]-1,2,4-triazol-1-yl]acetic acid
• Synonyms: {3-(1-phenylcyclopropyl)-5-[2-(1H-tetrazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.442204
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.51265013
• LogD (pH = 7.4): -1.8753111
• Log P: 1.3673294
• Molar Refractivity: 123.4497 cm^3
• Polarizability: 33.03328 Å^3
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.77
• LOG S: -1.94
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 7