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

• ChemBase ID: 378764
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(nc(n(n1)CC)CCCC(=O)O)C1(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(nc1CCCC(=O)O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C17H21N3O2/c1-2-20-14(9-6-10-15(21)22)18-16(19-20)17(11-12-17)13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,21,22)
• InChIKey: JJXVUBJCRRWGQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9973967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9081873
• LogD (pH = 7.4): 0.23588264
• Log P: 3.4231951
• Molar Refractivity: 105.9331 cm^3
• Polarizability: 32.043613 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -2.85
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 7