3-{3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl}benzoic acid

• ChemBase ID: 673019
• Molecular Formular: C15H15N5O3
• Molecular Mass: 313.3113
• Monoisotopic Mass: 313.11748937
• SMILES: n1(c(n[nH]c1=O)Cc1c([nH]nc1C)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)n1c(n[nH]c1=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H15N5O3/c1-8-12(9(2)17-16-8)7-13-18-19-15(23)20(13)11-5-3-4-10(6-11)14(21)22/h3-6H,7H2,1-2H3,(H,16,17)(H,19,23)(H,21,22)
• InChIKey: VNGAYPDLYITTQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl}benzoic acid
• IUPAC Traditional name: 3-{3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-oxo-1H-1,2,4-triazol-4-yl}benzoic acid
• Synonyms: 3-{3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0055766
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.16575621
• LogD (pH = 7.4): -1.7736919
• Log P: 1.002117
• Molar Refractivity: 83.2466 cm^3
• Polarizability: 30.51223 Å^3
• Polar Surface Area: 110.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.64
• LOG S: -2.89
• Polar Surface Area: 116.66 Å^2
• Rotatable Bonds: 4