N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase ID: 760700
• Molecular Formular: C16H17N5O2S
• Molecular Mass: 343.40348
• Monoisotopic Mass: 343.11029581
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCCc1nnc(s1)C
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCCc1nnc(s1)C
• InChI: InChI=1S/C16H17N5O2S/c1-10-12-5-3-4-6-13(12)16(23)21(20-10)9-14(22)17-8-7-15-19-18-11(2)24-15/h3-6H,7-9H2,1-2H3,(H,17,22)
• InChIKey: DZGQBQSFKWLFRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.427059
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.11381293
• LogD (pH = 7.4): -0.113810025
• Log P: -0.11380995
• Molar Refractivity: 92.1074 cm^3
• Polarizability: 33.75099 Å^3
• Polar Surface Area: 87.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.53
• LOG S: -2.56
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 5