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

• ChemBase ID: 525493
• Molecular Formular: C16H17N5O2S2
• Molecular Mass: 375.46848
• Monoisotopic Mass: 375.08236681
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)NCCSc1sc(nn1)C)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)NCCSc1nnc(s1)C
• InChI: InChI=1S/C16H17N5O2S2/c1-9(13-11-5-3-4-6-12(11)15(23)20-19-13)14(22)17-7-8-24-16-21-18-10(2)25-16/h3-6,9H,7-8H2,1-2H3,(H,17,22)(H,20,23)
• InChIKey: BGLRSPOKAURBIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.043338
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4395921
• LogD (pH = 7.4): 1.4395082
• Log P: 1.4395957
• Molar Refractivity: 99.9301 cm^3
• Polarizability: 36.83416 Å^3
• Polar Surface Area: 96.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.41
• LOG S: -3.14
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 6