3-(4-chlorophenyl)-2-[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]propan-1-ol

• ChemBase ID: 714813
• Molecular Formular: C15H16ClN5O
• Molecular Mass: 317.77344
• Monoisotopic Mass: 317.10433784
• SMILES: c1(nnn(c1)C(Cc1ccc(Cl)cc1)CO)c1n(ccn1)C
• Canonical SMILES: OCC(n1nnc(c1)c1nccn1C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C15H16ClN5O/c1-20-7-6-17-15(20)14-9-21(19-18-14)13(10-22)8-11-2-4-12(16)5-3-11/h2-7,9,13,22H,8,10H2,1H3
• InChIKey: QPHHTIQUJSCFPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-2-[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]propan-1-ol
• IUPAC Traditional name: 3-(4-chlorophenyl)-2-[4-(1-methylimidazol-2-yl)-1,2,3-triazol-1-yl]propan-1-ol
• Synonyms: 3-(4-chlorophenyl)-2-[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.92438
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4541514
• LogD (pH = 7.4): 2.521949
• Log P: 2.5229008
• Molar Refractivity: 106.0344 cm^3
• Polarizability: 32.577114 Å^3
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.01
• LOG S: -2.38
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 5