2-{3-[(2,6-dichlorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase ID: 678692
• Molecular Formular: C17H16Cl2N4O
• Molecular Mass: 363.24114
• Monoisotopic Mass: 362.07011651
• SMILES: n1c(n(nc1Cc1c(Cl)cccc1Cl)CCO)Cc1cnccc1
• Canonical SMILES: OCCn1nc(nc1Cc1cccnc1)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H16Cl2N4O/c18-14-4-1-5-15(19)13(14)10-16-21-17(23(22-16)7-8-24)9-12-3-2-6-20-11-12/h1-6,11,24H,7-10H2
• InChIKey: ZZSOKTAOOGPMFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(2,6-dichlorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{3-[(2,6-dichlorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,2,4-triazol-1-yl}ethanol
• Synonyms: 2-[3-(2,6-dichlorobenzyl)-5-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.387094
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.048225
• LogD (pH = 7.4): 3.2055137
• Log P: 3.208058
• Molar Refractivity: 106.3894 cm^3
• Polarizability: 36.068817 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.28
• LOG S: -2.5
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 6