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

• ChemBase ID: 378738
• Molecular Formular: C12H13N7O3
• Molecular Mass: 303.27672
• Monoisotopic Mass: 303.10798731
• SMILES: c1(nc(n(n1)CC(=O)O)CCn1nnnc1)c1oc(cc1)C
• Canonical SMILES: OC(=O)Cn1nc(nc1CCn1cnnn1)c1ccc(o1)C
• InChI: InChI=1S/C12H13N7O3/c1-8-2-3-9(22-8)12-14-10(19(15-12)6-11(20)21)4-5-18-7-13-16-17-18/h2-3,7H,4-6H2,1H3,(H,20,21)
• InChIKey: STINDQNBRZXOII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(5-methylfuran-2-yl)-5-[2-(1H-1,2,3,4-tetrazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [3-(5-methylfuran-2-yl)-5-[2-(1,2,3,4-tetrazol-1-yl)ethyl]-1,2,4-triazol-1-yl]acetic acid
• Synonyms: {3-(5-methyl-2-furyl)-5-[2-(1H-tetrazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8936312
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.4492148
• LogD (pH = 7.4): -3.0820963
• Log P: 0.16401207
• Molar Refractivity: 109.2874 cm^3
• Polarizability: 27.74613 Å^3
• Polar Surface Area: 124.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.22
• LOG S: -2.52
• Polar Surface Area: 124.75 Å^2
• Rotatable Bonds: 6