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

• ChemBase ID: 481397
• Molecular Formular: C15H15N5O2S
• Molecular Mass: 329.3769
• Monoisotopic Mass: 329.09464575
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)NCc1c(nns1)C)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)NCc1snnc1C
• InChI: InChI=1S/C15H15N5O2S/c1-8(14(21)16-7-12-9(2)17-20-23-12)13-10-5-3-4-6-11(10)15(22)19-18-13/h3-6,8H,7H2,1-2H3,(H,16,21)(H,19,22)
• InChIKey: NHMRYGPSBMJACM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.04319
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2640007
• LogD (pH = 7.4): 1.2639151
• Log P: 1.2640026
• Molar Refractivity: 86.92 cm^3
• Polarizability: 31.93342 Å^3
• Polar Surface Area: 96.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.85
• LOG S: -2.33
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 4