3-{2-[2-(2-methoxyquinolin-3-yl)-1H-imidazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 508423
• Molecular Formular: C17H16N6O2
• Molecular Mass: 336.34794
• Monoisotopic Mass: 336.13347378
• SMILES: c1(c2n(ccn2)CCc2[nH]c(=O)[nH]n2)c(nc2c(c1)cccc2)OC
• Canonical SMILES: COc1nc2ccccc2cc1c1nccn1CCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H16N6O2/c1-25-16-12(10-11-4-2-3-5-13(11)19-16)15-18-7-9-23(15)8-6-14-20-17(24)22-21-14/h2-5,7,9-10H,6,8H2,1H3,(H2,20,21,22,24)
• InChIKey: LKVWRQQTXIOQBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(2-methoxyquinolin-3-yl)-1H-imidazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{2-[2-(2-methoxyquinolin-3-yl)imidazol-1-yl]ethyl}-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-{2-[2-(2-methoxyquinolin-3-yl)-1H-imidazol-1-yl]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.561447
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7396716
• LogD (pH = 7.4): 2.042313
• Log P: 2.0761464
• Molar Refractivity: 101.015 cm^3
• Polarizability: 36.17493 Å^3
• Polar Surface Area: 93.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.62
• LOG S: -2.18
• Polar Surface Area: 101.48 Å^2
• Rotatable Bonds: 5