4-(1H-imidazol-2-yl)-1-{1-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-1H-1,2,3-triazole

• ChemBase ID: 632222
• Molecular Formular: C17H17N7O
• Molecular Mass: 335.36318
• Monoisotopic Mass: 335.1494582
• SMILES: c1(nnn(c1)C(c1cn(nc1)c1c(OC)cccc1)C)c1ncc[nH]1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(n1nnc(c1)c1ncc[nH]1)C
• InChI: InChI=1S/C17H17N7O/c1-12(23-11-14(21-22-23)17-18-7-8-19-17)13-9-20-24(10-13)15-5-3-4-6-16(15)25-2/h3-12H,1-2H3,(H,18,19)
• InChIKey: XYFKFUBJNCYLNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-2-yl)-1-{1-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(1H-imidazol-2-yl)-1-{1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl}-1,2,3-triazole
• Synonyms: 4-(1H-imidazol-2-yl)-1-{1-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.962691
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2910633
• LogD (pH = 7.4): 2.3801694
• Log P: 2.381576
• Molar Refractivity: 114.8591 cm^3
• Polarizability: 36.149242 Å^3
• Polar Surface Area: 86.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.65
• LOG S: -3.06
• Polar Surface Area: 86.44 Å^2
• Rotatable Bonds: 5