N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyridazine-4-carboxamide

• ChemBase ID: 685552
• Molecular Formular: C11H12N4OS
• Molecular Mass: 248.30418
• Monoisotopic Mass: 248.07318202
• SMILES: n1c(c(sc1)CCNC(=O)c1cnncc1)C
• Canonical SMILES: O=C(c1ccnnc1)NCCc1scnc1C
• InChI: InChI=1S/C11H12N4OS/c1-8-10(17-7-13-8)3-4-12-11(16)9-2-5-14-15-6-9/h2,5-7H,3-4H2,1H3,(H,12,16)
• InChIKey: NYAURAITPFHMST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyridazine-4-carboxamide
• IUPAC Traditional name: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyridazine-4-carboxamide
• Synonyms: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyridazine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.075762
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2144786
• LogD (pH = 7.4): -0.21414855
• Log P: -0.21414351
• Molar Refractivity: 66.8015 cm^3
• Polarizability: 24.25113 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.92
• LOG S: -1.54
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 4