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

• ChemBase ID: 583145
• Molecular Formular: C14H17N5O3
• Molecular Mass: 303.31648
• Monoisotopic Mass: 303.13313943
• SMILES: c1(nc(nn1CC(=O)O)C1CCCC1)c1cc(n[nH]1)C(=O)C
• Canonical SMILES: OC(=O)Cn1nc(nc1c1[nH]nc(c1)C(=O)C)C1CCCC1
• InChI: InChI=1S/C14H17N5O3/c1-8(20)10-6-11(17-16-10)14-15-13(9-4-2-3-5-9)18-19(14)7-12(21)22/h6,9H,2-5,7H2,1H3,(H,16,17)(H,21,22)
• InChIKey: OFBBTWVYARMRDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.577321
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5602876
• LogD (pH = 7.4): -2.0562005
• Log P: 1.3601638
• Molar Refractivity: 100.143 cm^3
• Polarizability: 29.758188 Å^3
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.39
• LOG S: -1.35
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 5