2-[3-(5-methylfuran-2-yl)-5-[3-(pyrrolidin-1-yl)butyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase ID: 631811
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: c1(nc(n(n1)CC(=O)O)CCC(N1CCCC1)C)c1oc(cc1)C
• Canonical SMILES: OC(=O)Cn1nc(nc1CCC(N1CCCC1)C)c1ccc(o1)C
• InChI: InChI=1S/C17H24N4O3/c1-12(20-9-3-4-10-20)5-8-15-18-17(14-7-6-13(2)24-14)19-21(15)11-16(22)23/h6-7,12H,3-5,8-11H2,1-2H3,(H,22,23)
• InChIKey: ZOZJRHPAFARMEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(5-methylfuran-2-yl)-5-[3-(pyrrolidin-1-yl)butyl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [3-(5-methylfuran-2-yl)-5-[3-(pyrrolidin-1-yl)butyl]-1,2,4-triazol-1-yl]acetic acid
• Synonyms: [3-(5-methyl-2-furyl)-5-(3-pyrrolidin-1-ylbutyl)-1H-1,2,4-triazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1094646
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8288941
• LogD (pH = 7.4): -0.81712496
• Log P: -0.81621194
• Molar Refractivity: 112.4557 cm^3
• Polarizability: 34.84224 Å^3
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.14
• LOG S: -5.52
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 7