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

• ChemBase ID: 785393
• Molecular Formular: C16H17N5O3
• Molecular Mass: 327.33788
• Monoisotopic Mass: 327.13313943
• SMILES: c1(n(nc(n1)CCOC)CC(=O)O)c1c(n[nH]c1)c1ccccc1
• Canonical SMILES: COCCc1nn(c(n1)c1c[nH]nc1c1ccccc1)CC(=O)O
• InChI: InChI=1S/C16H17N5O3/c1-24-8-7-13-18-16(21(20-13)10-14(22)23)12-9-17-19-15(12)11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3,(H,17,19)(H,22,23)
• InChIKey: NNDWJYUXENLQGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.940787
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.50615734
• LogD (pH = 7.4): -1.1450311
• Log P: 2.0756137
• Molar Refractivity: 109.5505 cm^3
• Polarizability: 34.623833 Å^3
• Polar Surface Area: 105.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.61
• LOG S: -2.57
• Polar Surface Area: 105.92 Å^2
• Rotatable Bonds: 7