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

• ChemBase ID: 445404
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: n1c(n(nc1C1CCCC1)CC(=O)O)C1Oc2c(C1)cccc2
• Canonical SMILES: OC(=O)Cn1nc(nc1C1Cc2c(O1)cccc2)C1CCCC1
• InChI: InChI=1S/C17H19N3O3/c21-15(22)10-20-17(18-16(19-20)11-5-1-2-6-11)14-9-12-7-3-4-8-13(12)23-14/h3-4,7-8,11,14H,1-2,5-6,9-10H2,(H,21,22)
• InChIKey: VHJMODBTVRYQSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6532462
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3239323
• LogD (pH = 7.4): -0.19118781
• Log P: 3.1702702
• Molar Refractivity: 94.9034 cm^3
• Polarizability: 32.02631 Å^3
• Polar Surface Area: 77.24 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: 2.28
• LOG S: -3.04
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 4