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

• ChemBase ID: 585915
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: n1(c2c3c(ccc2)CCC3)c(ncn1)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCc1ncnn1c1cccc2c1CCC2
• InChI: InChI=1S/C15H17N3O2/c19-15(20)9-3-8-14-16-10-17-18(14)13-7-2-5-11-4-1-6-12(11)13/h2,5,7,10H,1,3-4,6,8-9H2,(H,19,20)
• InChIKey: QBSLBNHICFEVHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.982759
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2438296
• LogD (pH = 7.4): -0.39777344
• Log P: 2.7727263
• Molar Refractivity: 76.41 cm^3
• Polarizability: 29.03825 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.72
• LOG S: -3.11
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5