2-({3-[hydroxy(phenyl)methyl]-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl}methyl)-5,6-dimethyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 663046
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: c1(nc(n(n1)CCO)Cn1nc(c(cc1=O)C)C)C(c1ccccc1)O
• Canonical SMILES: OCCn1nc(nc1Cn1nc(C)c(cc1=O)C)C(c1ccccc1)O
• InChI: InChI=1S/C18H21N5O3/c1-12-10-16(25)23(20-13(12)2)11-15-19-18(21-22(15)8-9-24)17(26)14-6-4-3-5-7-14/h3-7,10,17,24,26H,8-9,11H2,1-2H3
• InChIKey: IBFFJCYXWOHGOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[hydroxy(phenyl)methyl]-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl}methyl)-5,6-dimethyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-({5-[hydroxy(phenyl)methyl]-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl}methyl)-5,6-dimethylpyridazin-3-one
• Synonyms: 2-({1-(2-hydroxyethyl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl}methyl)-5,6-dimethylpyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.37575
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9130152
• LogD (pH = 7.4): 0.91303873
• Log P: 0.9130437
• Molar Refractivity: 108.6851 cm^3
• Polarizability: 36.415333 Å^3
• Polar Surface Area: 103.84 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: -0.32
• LOG S: -2.83
• Polar Surface Area: 106.06 Å^2
• Rotatable Bonds: 6