2-[3-(furan-2-yl)-5-[2-(trimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase ID: 865324
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: c1(nc(n(n1)CC(=O)O)CCc1c(n(nc1C)C)C)c1occc1
• Canonical SMILES: OC(=O)Cn1nc(nc1CCc1c(C)nn(c1C)C)c1ccco1
• InChI: InChI=1S/C16H19N5O3/c1-10-12(11(2)20(3)18-10)6-7-14-17-16(13-5-4-8-24-13)19-21(14)9-15(22)23/h4-5,8H,6-7,9H2,1-3H3,(H,22,23)
• InChIKey: RSDSFONPWOBMNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(furan-2-yl)-5-[2-(trimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [3-(furan-2-yl)-5-[2-(trimethylpyrazol-4-yl)ethyl]-1,2,4-triazol-1-yl]acetic acid
• Synonyms: {3-(2-furyl)-5-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.216445
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3483377
• LogD (pH = 7.4): -1.360527
• Log P: 1.403427
• Molar Refractivity: 120.4303 cm^3
• Polarizability: 32.88302 Å^3
• Polar Surface Area: 98.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.32
• LOG S: -2.33
• Polar Surface Area: 98.97 Å^2
• Rotatable Bonds: 6