1-{5-[(3-chlorophenyl)methyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-1-yl}butan-2-ol

• ChemBase ID: 646051
• Molecular Formular: C16H19ClN6O
• Molecular Mass: 346.81466
• Monoisotopic Mass: 346.13088694
• SMILES: c1(nc(n(n1)CC(O)CC)Cc1cc(Cl)ccc1)Cn1ncnc1
• Canonical SMILES: CCC(Cn1nc(nc1Cc1cccc(c1)Cl)Cn1cncn1)O
• InChI: InChI=1S/C16H19ClN6O/c1-2-14(24)8-23-16(7-12-4-3-5-13(17)6-12)20-15(21-23)9-22-11-18-10-19-22/h3-6,10-11,14,24H,2,7-9H2,1H3
• InChIKey: NHQCRJXQCKYGPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(3-chlorophenyl)methyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-1-yl}butan-2-ol
• IUPAC Traditional name: 1-{5-[(3-chlorophenyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-1-yl}butan-2-ol
• Synonyms: 1-[5-(3-chlorobenzyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-1-yl]butan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.72709
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2459931
• LogD (pH = 7.4): 2.2462862
• Log P: 2.24629
• Molar Refractivity: 115.5388 cm^3
• Polarizability: 34.711002 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.33
• LOG S: -2.87
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 7