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

• ChemBase ID: 393786
• Molecular Formular: C16H17N5O2S
• Molecular Mass: 343.40348
• Monoisotopic Mass: 343.11029581
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCCSc1nccn1C
• InChI: InChI=1S/C16H17N5O2S/c1-20-8-6-18-16(20)24-9-7-17-14(22)11-21-15(23)13-5-3-2-4-12(13)10-19-21/h2-6,8,10H,7,9,11H2,1H3,(H,17,22)
• InChIKey: YVXZZLUIHOESQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.728411
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.89034975
• LogD (pH = 7.4): 1.0651039
• Log P: 1.0679904
• Molar Refractivity: 94.2536 cm^3
• Polarizability: 34.83521 Å^3
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.65
• LOG S: -2.26
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 6