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

• ChemBase ID: 363486
• Molecular Formular: C17H15N3O3
• Molecular Mass: 309.3193
• Monoisotopic Mass: 309.11134136
• SMILES: n1c(n(nc1c1occc1)CC(=O)O)C1c2c(CC1)cccc2
• Canonical SMILES: OC(=O)Cn1nc(nc1C1CCc2c1cccc2)c1ccco1
• InChI: InChI=1S/C17H15N3O3/c21-15(22)10-20-17(18-16(19-20)14-6-3-9-23-14)13-8-7-11-4-1-2-5-12(11)13/h1-6,9,13H,7-8,10H2,(H,21,22)
• InChIKey: ADKNPZVNNNWNBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3421845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.00539
• LogD (pH = 7.4): 0.24423333
• Log P: 3.1909435
• Molar Refractivity: 104.9982 cm^3
• Polarizability: 31.850927 Å^3
• Polar Surface Area: 81.15 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: 2.55
• LOG S: -3.24
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 4