N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase ID: 820963
• Molecular Formular: C17H19N5O2S
• Molecular Mass: 357.43006
• Monoisotopic Mass: 357.12594587
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCCSCc1c(nc[nH]1)C
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C17H19N5O2S/c1-12-15(20-11-19-12)10-25-7-6-18-16(23)9-22-17(24)14-5-3-2-4-13(14)8-21-22/h2-5,8,11H,6-7,9-10H2,1H3,(H,18,23)(H,19,20)
• InChIKey: QFYGSFYWKQMIIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC Traditional name: N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)-2-(1-oxophthalazin-2-yl)acetamide
• Synonyms: N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-2-(1-oxo-2(1H)-phthalazinyl)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: -0.28
• LOG S: -2.88
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -0.48043552
• LogD (pH = 7.4): 0.24894898
• Log P: 0.29833984
• Molar Refractivity: 99.2432 cm^3
• Polarizability: 36.66973 Å^3
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.079836
• H Acceptors: 4
• H Donor: 2