5-(2-{2-[4-(3-hydroxyphenyl)-1H-1,2,3-triazol-1-yl]ethyl}morpholin-4-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 327715
• Molecular Formular: C19H22N6O3
• Molecular Mass: 382.41638
• Monoisotopic Mass: 382.17533859
• SMILES: c1c(N2CC(OCC2)CCn2nnc(c2)c2cc(O)ccc2)cnn(c1=O)C
• Canonical SMILES: Oc1cccc(c1)c1nnn(c1)CCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H22N6O3/c1-23-19(27)10-15(11-20-23)24-7-8-28-17(12-24)5-6-25-13-18(21-22-25)14-3-2-4-16(26)9-14/h2-4,9-11,13,17,26H,5-8,12H2,1H3
• InChIKey: WCNXUUOJFPMQAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{2-[4-(3-hydroxyphenyl)-1H-1,2,3-triazol-1-yl]ethyl}morpholin-4-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(2-{2-[4-(3-hydroxyphenyl)-1,2,3-triazol-1-yl]ethyl}morpholin-4-yl)-2-methylpyridazin-3-one
• Synonyms: 5-(2-{2-[4-(3-hydroxyphenyl)-1H-1,2,3-triazol-1-yl]ethyl}morpholin-4-yl)-2-methylpyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 1.0817249
• LogD (pH = 7.4): 1.0784918
• Log P: 1.0817683
• Molar Refractivity: 116.2564 cm^3
• Polarizability: 40.075108 Å^3
• Polar Surface Area: 96.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.518006
• H Acceptors: 7
• H Donor: 1

供应商提供(Chembridge)

• Log P: 0.61
• LOG S: -1.93
• Polar Surface Area: 98.3 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1