N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase ID: 753208
• Molecular Formular: C13H13N7O2S
• Molecular Mass: 331.35302
• Monoisotopic Mass: 331.08514369
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: O=C(c1n[nH]c(=O)c2c1cccc2)NCCSc1nnnn1C
• InChI: InChI=1S/C13H13N7O2S/c1-20-13(17-18-19-20)23-7-6-14-12(22)10-8-4-2-3-5-9(8)11(21)16-15-10/h2-5H,6-7H2,1H3,(H,14,22)(H,16,21)
• InChIKey: CHJVMZKSSWLOJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC Traditional name: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-4-oxo-3H-phthalazine-1-carboxamide
• Synonyms: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-4-oxo-3,4-dihydrophthalazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.810858
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.44532827
• LogD (pH = 7.4): 0.4451808
• Log P: 0.44533017
• Molar Refractivity: 98.5111 cm^3
• Polarizability: 31.340277 Å^3
• Polar Surface Area: 114.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.49
• LOG S: -2.04
• Polar Surface Area: 118.45 Å^2
• Rotatable Bonds: 5