2-[1-(2-hydroxyethyl)-5-(4-methoxyquinolin-2-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 369540
• Molecular Formular: C16H17N5O3
• Molecular Mass: 327.33788
• Monoisotopic Mass: 327.13313943
• SMILES: c1(nc(nn1CCO)CC(=O)N)c1nc2c(c(c1)OC)cccc2
• Canonical SMILES: OCCn1nc(nc1c1cc(OC)c2c(n1)cccc2)CC(=O)N
• InChI: InChI=1S/C16H17N5O3/c1-24-13-8-12(18-11-5-3-2-4-10(11)13)16-19-15(9-14(17)23)20-21(16)6-7-22/h2-5,8,22H,6-7,9H2,1H3,(H2,17,23)
• InChIKey: HWPBUFNQGBDJQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-hydroxyethyl)-5-(4-methoxyquinolin-2-yl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[1-(2-hydroxyethyl)-5-(4-methoxyquinolin-2-yl)-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-[1-(2-hydroxyethyl)-5-(4-methoxyquinolin-2-yl)-1H-1,2,4-triazol-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.137601
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.93029475
• LogD (pH = 7.4): 0.93034387
• Log P: 0.9303445
• Molar Refractivity: 108.3326 cm^3
• Polarizability: 34.77947 Å^3
• Polar Surface Area: 116.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.69
• LOG S: -2.18
• Polar Surface Area: 116.15 Å^2
• Rotatable Bonds: 6