1-(2-aminoethyl)-N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 620806
• Molecular Formular: C14H18ClN5O2
• Molecular Mass: 323.77802
• Monoisotopic Mass: 323.11490252
• SMILES: c1(nnn(c1)CCN)C(=O)NC(Cc1ccc(Cl)cc1)CO
• Canonical SMILES: NCCn1nnc(c1)C(=O)NC(Cc1ccc(cc1)Cl)CO
• InChI: InChI=1S/C14H18ClN5O2/c15-11-3-1-10(2-4-11)7-12(9-21)17-14(22)13-8-20(6-5-16)19-18-13/h1-4,8,12,21H,5-7,9,16H2,(H,17,22)
• InChIKey: DYHYMXKLGNGMAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-[1-(4-chlorobenzyl)-2-hydroxyethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.810529
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.3297102
• LogD (pH = 7.4): -1.5016688
• Log P: 0.670257
• Molar Refractivity: 95.0062 cm^3
• Polarizability: 31.906404 Å^3
• Polar Surface Area: 106.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.24
• LOG S: -2.67
• Polar Surface Area: 106.06 Å^2
• Rotatable Bonds: 7