N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 707381
• Molecular Formular: C17H15ClN4O2
• Molecular Mass: 342.7796
• Monoisotopic Mass: 342.08835342
• SMILES: c1(nc[nH]n1)c1c(C(=O)NCC(c2ccc(cc2)Cl)O)cccc1
• Canonical SMILES: Clc1ccc(cc1)C(CNC(=O)c1ccccc1c1nc[nH]n1)O
• InChI: InChI=1S/C17H15ClN4O2/c18-12-7-5-11(6-8-12)15(23)9-19-17(24)14-4-2-1-3-13(14)16-20-10-21-22-16/h1-8,10,15,23H,9H2,(H,19,24)(H,20,21,22)
• InChIKey: MQIPFHWYCAVZFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC Traditional name: N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.829539
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.6348612
• LogD (pH = 7.4): 2.6195385
• Log P: 2.6350996
• Molar Refractivity: 103.6856 cm^3
• Polarizability: 35.135 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.57
• LOG S: -3.04
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5