N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase ID: 557851
• Molecular Formular: C9H13N7O2S
• Molecular Mass: 283.31022
• Monoisotopic Mass: 283.08514369
• SMILES: c1(n(nnn1)C)SCCNC(=O)C1=NNC(=O)CC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C9H13N7O2S/c1-16-9(13-14-15-16)19-5-4-10-8(18)6-2-3-7(17)12-11-6/h2-5H2,1H3,(H,10,18)(H,12,17)
• InChIKey: LWDHHHSZFMJTPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC Traditional name: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• Synonyms: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.642114
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.81200385
• LogD (pH = 7.4): -0.81202555
• Log P: -0.8120035
• Molar Refractivity: 81.8822 cm^3
• Polarizability: 25.74255 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: -1.93
• LOG S: -0.93
• Polar Surface Area: 114.16 Å^2
• Rotatable Bonds: 5